36640-40-1

Basic information

• Product Name: 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
• Synonyms: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde(SALTDATA: FREE)
• CAS NO: 36640-40-1
• Molecular Formula: C₁₆H₁₁FN₂O
• Molecular Weight: 266.27
• Mol File: 36640-40-1.mol
• Article Data: 69

Chemical Properties

• Melting Point: 158～160℃
• Boiling Point: 439.3°C at 760 mmHg
• Flash Point: 219.5°C
• Appearance: /
• Density: 1.2g/cm³
• Vapor Pressure: 6.43E-08mmHg at 25°C
• Refractive Index: 1.609
• CAS DataBase Reference: 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE(36640-40-1)
• EPA Substance Registry System: 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE(36640-40-1)

Safety Data

• Hazardous Substances Data: 36640-40-1(Hazardous Substances Data)

Usage

General Description

3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE is a chemical compound with a molecular formula C17H10FNO. It is a pyrazole derivative with a carbaldehyde functional group and a fluorophenyl and phenyl substituent. 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE has potential applications in pharmaceutical research and drug development, as pyrazole derivatives have been studied for their various biological activities, including anti-inflammatory, antibacterial, and anticancer properties. The fluorophenyl group may also confer specific pharmacological properties to the compound. The carbaldehyde group suggests potential reactivity in organic synthesis, making 3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE a versatile and potentially useful compound in a variety of chemical and biological applications.

InChI:InChI=1/C16H11FN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H

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Downstream Products

• 420840-21-7 1-phenyl-3-(4-fluorophenyl)-1H-pyrazole-4-carboxaldehyde semicarbazone 
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• 1394896-98-0 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394896-99-1 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-00-7 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-01-8 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-02-9 5-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-o-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-03-0 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-p-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-04-1 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394897-05-2 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 
• 1394896-62-8 2-(5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4(5H)-one 

Relevant articles and documents

Synthesis of lathyrane diterpenoid nitrogen-containing heterocyclic derivatives and evaluation of their anti-inflammatory activities

As our ongoing work on lathyrane diterpenoid derivatization, three series of lathyrane diterpenoid derivatives were designed and synthesized based combination principles, including pyrazole, thiazole and furoxan moieties. Biological evaluation indicated t

Design and synthesis of novel quinazolinone-pyrazole derivatives as potential α-glucosidase inhibitors: Structure-activity relationship, molecular modeling and kinetic study

In this study, a new series of quinazolinone-pyrazole hybrids were designed, synthesized and screened for their α-glucosidase inhibitory activity. The results of the in vitro screening indicated that all the molecular hybrids exhibited more inhibitory activity (IC50 values ranging from 60.5 ± 0.3 μM-186.6 ± 20 μM) in comparison to standard acarbose (IC50 = 750.0 ± 10.0 μM). Limited structure–activity relationship suggested that the variation in the inhibitory activities of the compounds affected by different substitutions on phenyl rings of diphenyl pyrazole moiety. The enzyme kinetic studies of the most potent compound 9i revealed that it inhibited α-glucosidase in a competitive mode with a Ki of 56 μM. Molecular docking study was performed to predict the putative binding interaction. As expected, all pharmacophoric moieties used in the initial structure design playing a pivotal role in the interaction with the binding site of the enzyme. In addition, by performing molecular dynamic investigation and MM-GBSA calculation, we investigated the difference in structural perturbation and dynamic behavior that is observed over α-glycosidase in complex with the most active compound and acarbose relative to unbound α-glycosidase enzyme.

Design and synthesis of novel pyrazole-phenyl semicarbazone derivatives as potential α-glucosidase inhibitor: Kinetics and molecular dynamics simulation study

A series of novel pyrazole-phenyl semicarbazone derivatives were designed, synthesized, and screened for in vitro α-glucosidase inhibitory activity. Given the importance of hydrogen bonding in promoting the α-glucosidase inhibitory activity, pharmacophore modification was established. The docking results rationalized the idea of the design. All newly synthesized compounds exhibited excellent in vitro yeast α-glucosidase inhibition (IC50 values in the range of 65.1–695.0 μM) even much more potent than standard drug acarbose (IC50 = 750.0 μM). Among them, compounds 8o displayed the most potent α-glucosidase inhibitory activity (IC50 = 65.1 ± 0.3 μM). Kinetic study of compound 8o revealed that it inhibited α-glucosidase in a competitive mode (Ki = 87.0 μM). Limited SAR suggested that electronic properties of substitutions have little effect on inhibitory potential of compounds. Cytotoxic studies demonstrated that the active compounds (8o, 8k, 8p, 8l, 8i, and 8a) compounds are also non-cytotoxic. The binding modes of the most potent compounds 8o, 8k, 8p, 8l and 8i was studied through in silico docking studies. Molecular dynamic simulations have been performed in order to explain the dynamic behavior and structural changes of the systems by the calculation of the root mean square deviation (RMSD) and root mean square fluctuation (RMSF).