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2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol is a chemical compound belonging to the pyrazol class, characterized by the presence of a trifluoromethyl group and a phenyl ring. It exhibits unique structural features and properties that make it a versatile molecule for various applications.

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  • 96145-98-1 Structure
  • Basic information

    1. Product Name: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
    2. Synonyms: 5-Hydroxy-1-phenyl-3-trifluoromethylpyrazole;1-Phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol;5-Hydroxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazole;2-Phenyl-5-trifluoro
    3. CAS NO:96145-98-1
    4. Molecular Formula: C10H7F3N2O
    5. Molecular Weight: 228.17
    6. EINECS: N/A
    7. Product Categories: Heterocyclic Compounds
    8. Mol File: 96145-98-1.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 318.4 °C at 760mmHg
    3. Flash Point: 146.4 °C
    4. Appearance: /
    5. Density: 1.39 g/cm3
    6. Vapor Pressure: 0mmHg at 25°C
    7. Refractive Index: 1.543
    8. Storage Temp.: Inert atmosphere,Room Temperature
    9. Solubility: N/A
    10. CAS DataBase Reference: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol(96145-98-1)
    12. EPA Substance Registry System: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol(96145-98-1)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 96145-98-1(Hazardous Substances Data)

96145-98-1 Usage

Uses

Used in Pharmaceutical Industry:
2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol is used as a key intermediate in the synthesis of 5-((1H-Pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one, which is an inhibitor of ADAMTS-5. This enzyme plays a crucial role in the degradation of extracellular matrix proteins, and its inhibition can be beneficial in treating various diseases, such as osteoarthritis and other inflammatory conditions.
Additionally, due to its unique structure and properties, 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol may also be employed as a building block for the development of other pharmaceutical compounds with potential therapeutic applications. Its versatility and reactivity make it a promising candidate for further research and drug discovery efforts.

Check Digit Verification of cas no

The CAS Registry Mumber 96145-98-1 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,6,1,4 and 5 respectively; the second part has 2 digits, 9 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 96145-98:
(7*9)+(6*6)+(5*1)+(4*4)+(3*5)+(2*9)+(1*8)=161
161 % 10 = 1
So 96145-98-1 is a valid CAS Registry Number.
InChI:InChI=1/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,16H

96145-98-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol

1.2 Other means of identification

Product number -
Other names 1-phenyl-3-trifluoromethyl-5-hydroxypyrazole

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:96145-98-1 SDS

96145-98-1Relevant articles and documents

In vitro metabolism of the new insecticide flupyrazofos by rat liver microsomes

Lee,Jeong,Kim,Kim,Lee,Kang,Roh

, p. 423 - 429 (1997)

1. The in vitro metabolism of the new insecticide flupyrazofos was studied using rat liver microsomes. Two metabolites were produced and identified as O,O-diethyl O-(1-phenyl-3-trifluoromethyl-5-pyrazoyl) phosphoric acid ester (flupyrazofos oxon) and 1-phenyl-3-trifluoromethyl-5-hydroxypyrazole (PTMHP) based on UV and mass spectral analysis. 2. Cytochrome P450 oxidatively converted flupyrazofos to flupyrazofos oxon, a major metabolite and phenobarbital-induced microsomes increased this desulphuration by 8-fold. 3. Flupyrazofos oxon was converted to PTMHP with a half-life of 47.8 min by chemical hydrolysis and this conversion also proceeded non-enzymatically under our microsomal incubation conditions.

4-Substituted quinoline derivatives and preparation methods and applications thereof

-

Paragraph 0166-0172, (2022/01/12)

The present invention provides a 4-substituted quinoline derivative and preparation method and application thereof, in particular, the present invention relates to a compound shown in formula (I), a method for preparing a compound shown in formula (I), an

F(1H-Pyrazol-4-yl)methylene-Hydrazide derivatives: Synthesis and antimicrobial activity

Bhavanarushi, Sangepu,Luo, Zhi-Bin,Bharath, Gandu,Rani, JettiVatsala,Khan, Imran,Xu, Yin,Liu, Bin,Xie, Jimin

, p. 751 - 760 (2019/11/22)

This paper investigates the seismic and collapse performance of shape memory alloy (SMA) braced steel frame structures considering the effects of various brace design parameters and ultimate state of SMAs. An SMA braced steel frame building is designed to

New one-pot synthesis of 4-hydroxyimino-5-polyfluoroalkylpyrazol-3-ones, their structure and biological activity

Burgart, Yanina V.,Agafonova, Natalya A.,Shchegolkov, Evgeny V.,Maslova, Vera V.,Triandafilova, Galina A.,Solodnikov, Sergey Yu.,Krasnykh, Olga P.,Saloutin, Victor I.

, p. 52 - 59 (2019/02/25)

[Figure not available: see fulltext.] We propose different methods for the synthesis of 4-hydroxyimino-5-polyfluoroalkylpyrazol-3-ones. The simplest and most convenient procedure relies on sequential one-pot treatment of polyfluoroalkyl-3-oxoesters with hydrazine and sodium nitrite in acetic acid. It was established that 4-hydroxyimino-5-polyfluoroalkylpyrazol-3-ones exist in solid state and in solutions as mixtures of Z,Е-isomers of the hydroxyimine tautomer. The synthesized compounds were characterized with respect to in vivo analgesic activity and acute toxicity.

Small Molecule Interactome Mapping by Photoaffinity Labeling Reveals Binding Site Hotspots for the NSAIDs

Gao, Jinxu,Mfuh, Adelphe,Amako, Yuka,Woo, Christina M.

supporting information, p. 4259 - 4268 (2018/04/05)

Many therapeutics elicit cell-type specific polypharmacology that is executed by a network of molecular recognition events between a small molecule and the whole proteome. However, measurement of the structures that underpin the molecular associations bet

DETERMINING SMALL MOLECULE-PROTEIN AND PROTEIN-PROTEIN INTERACTIONS

-

Paragraph 0220; 0221; 0222, (2019/01/06)

Provided herein are methods, systems, kits, and compositions useful for determining small molecule-protein interactions and protein-protein interactions. The photo-click tags provided herein can be conjugated to a small molecule or amino acid analog to pr

Structure-activity relationships in a new class of non-substrate-like covalent inhibitors of the bacterial glycosyltransferase LgtC

Xu, Yong,Cuccui, Jon,Denman, Carmen,Maharjan, Tripty,Wren, Brendan W.,Wagner, Gerd K.

, p. 2973 - 2983 (2018/03/29)

Lipooligosaccharide (LOS) structures in the outer core of Gram-negative mucosal pathogens such as Neisseria meningitidis and Haemophilus influenzae contain characteristic glycoepitopes that contribute significantly to bacterial virulence. An important example is the digalactoside epitope generated by the retaining α-1,4-galactosyltransferase LgtC. These digalactosides camouflage the pathogen from the host immune system and increase its serum resistance. Small molecular inhibitors of LgtC are therefore sought after as chemical tools to study bacterial virulence, and as potential candidates for anti-virulence drug discovery. We have recently discovered a new class of non-substrate-like inhibitors of LgtC. The new inhibitors act via a covalent mode of action, targeting a non-catalytic cysteine residue in the LgtC active site. Here, we describe, for the first time, structure-activity relationships for this new class of glycosyltransferase inhibitors. We have carried out a detailed analysis of the inhibition kinetics to establish the relative contribution of the non-covalent binding and the covalent inactivation steps for overall inhibitory activity. Selected inhibitors were also evaluated against a serum-resistant strain of Haemophilus influenzae, but did not enhance the killing effect of human serum.

Regiocontrolled N-, O- and C-methylation of 1-phenyl-3-polyfluoroalkyl-1H-pyrazol-5-ols

Nemytova,Shchegol'kov,Burgart, Ya.V.,Slepukhin,Borisevich,Khursan,Saloutin

, p. 72 - 81 (2017/12/26)

The approaches for regiocontrolled N-, O- and C-methylation of 1-phenyl-3-polyfluoroalkyl-1H-pyrazol-5-ols have been developed. The chemoselective N-methylation proved to be an efficient method for the synthesis of polyfluorinated antipyrine analogs. In addition, we reinvestigated the structure of 3-polyfluoroalkyl-1-phenylpyrazol-5-ols by the X-Ray analysis. The quantum-chemical calculations were used for an explanation of methylation processes. The preliminary biological testing revealed a significant analgesic activity of trifluoromethyl-containing antipyrine.

Synthesis of Isoxazole, 1, 2, 4-Oxadiazole and (1H-Pyrazol-4-yl)-methanone Oxime Derivatives from N-Hydroxy-1H-pyrazole-4-carbimidoyl Chloride and their Biological Activity

Sangepu, Bhavanarushi,Gandu, Bharath,Anupoju, Gangagnirao,Jetti, Vatsalarani

, p. 754 - 761 (2016/05/19)

Some novel isoxazole-, 1,2,4 oxadiazole-, and (1H-pyrazol-4-yl)-methanone oxime derivatives were synthesized from N-hydroxy-1H-pyrazole-4-carbimidoyl chloride and the structures of all products were identified by spectral data (1H-NMR, 13

Synthesis, electrochemical, photophysical, and electroluminescent properties of organic dyes containing pyrazolo[3, 4-b]quinoline chromophore

Wan, Wen,Wang, Huibin,Lin, Hong,Wang, Jing,Jiang, Yuansong,Jiang, Haizhen,Zhu, Shizheng,Wang, Zixing,Hao, Jian

, p. 138 - 146 (2015/06/08)

Abstract Organic dyes containing trifluoromethylated-pyrazolo[3, 4-b]quinoline were synthesized by using condensation reaction between substituted pyrazolo-4-formaldehyde and aryl amines in moderate yields. Quantum calculation, electrochemical, photophysi

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