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4-Pyrazol-1-yl-benzonitrile, a chemical compound with the molecular formula C11H7N3, is a white solid that is insoluble in water but soluble in organic solvents. It features a pyrazole ring, a five-membered heterocyclic ring with three carbon atoms and two nitrogen atoms, attached to a benzene ring and a nitrile group, which provides versatility for chemical reactions and modifications.

25699-83-6

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25699-83-6 Usage

Uses

Used in Pharmaceutical Research and Development:
4-Pyrazol-1-yl-benzonitrile is used as a building block for the synthesis of various organic compounds and pharmaceuticals due to its versatile chemical structure and reactivity.
Used in Agrochemical Synthesis:
In the agrochemical industry, 4-pyrazol-1-yl-benzonitrile is used as an intermediate in the synthesis of various agrochemicals, contributing to the development of new and effective products for agricultural applications.
Used in Specialty Chemicals Synthesis:
4-Pyrazol-1-yl-benzonitrile also serves as an intermediate in the synthesis of specialty chemicals, where its unique structure and properties are leveraged to create compounds with specific applications in various industries.

Check Digit Verification of cas no

The CAS Registry Mumber 25699-83-6 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,5,6,9 and 9 respectively; the second part has 2 digits, 8 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 25699-83:
(7*2)+(6*5)+(5*6)+(4*9)+(3*9)+(2*8)+(1*3)=156
156 % 10 = 6
So 25699-83-6 is a valid CAS Registry Number.
InChI:InChI=1/C10H7N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H

25699-83-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-(1H-Pyrazol-3-yl)benzonitrile

1.2 Other means of identification

Product number -
Other names 1-(4-cyanophenyl)-1H-pyrazole

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:25699-83-6 SDS

25699-83-6Relevant academic research and scientific papers

Synthesis and biological investigations of dopaminergic partial agonists preferentially recognizing the D4 receptor subtype

Loeber, Stefan,Huebner, Harald,Gmeiner, Peter

, p. 2955 - 2959 (2006)

Aminomethyl-substituted biaryls bearing a pyrazole or triazole moiety were synthesized and investigated for dopamine and serotonin receptor binding. The N-arylpyrazoles 3b,f,g and 4 revealed Ki values in the subnanomolar range (0.28-0.70 nM) fo

A post-synthetically modified metal-organic framework for copper catalyzed denitrative C-N coupling of nitroarenes under heterogeneous conditions

Maity, Tanmoy,Ghosh, Pameli,Das, Soma,Saha, Debraj,Koner, Subratanath

, p. 5568 - 5575 (2021/04/06)

Here we report, for the first time, the Ullmann C-N coupling reaction of nitroarenes which is achieved by using a copper containing metal-organic framework (MOF) catalyst under heterogenous conditions. The ready availability of nitroarenes and their low cost have made them ideal replacements for haloarenes as electrophilic coupling partners. Notably, the reaction protocol suppresses the by-product formation in the catalytic reaction. The catalyst has been designed and synthesized by two step post-synthesis functionalization of a MOF,viz.dabco MOF-1 with a -NH2functional group (DMOF-NH2). In the post-synthetic treatment, salicylaldehyde has been used for organic modification first and then copper(ii) was successfully incorporated onto the inner surface of the porous material. The hybrid porous solid thus obtained has been employed in the catalytic C-N coupling reaction of nitroarenes with a wide variety of amines under heterogeneous conditions, which displayed very high turnover frequencies (TOF) in catalytic reactions attesting its efficacy towards theN-arylation reaction.

Copper pyrithione (CuPT)-catalyzed/mediated amination and thioarylation of (hetero)aryl halides: A competition

Cao, Ningtao,Song, Bao,Xie, Jianwei,Zhang, Jie

, (2021/11/08)

A facile method for the synthesis of N-arylheterocycles and di(hetero)aryl sulfides under mild condition is described. In these transformations, copper pyrithione (CuPT) was used as the copper catalyst for C─N coupling, while served as catalyst and coupled partner for C─S coupling with high yields and broad substrate tolerance. The S-arylation process was also utilized for the construction of valuable bioactive 2-sulfonylpyridine 1-oxide derivatives.

Design of an Electron-Withdrawing Benzonitrile Ligand for Ni-Catalyzed Cross-Coupling Involving Tertiary Nucleophiles

Edjoc, Racquel K.,Mills, L. Reginald,Rousseaux, Sophie A. L.

supporting information, p. 10422 - 10428 (2021/07/26)

The design of new ligands for cross-coupling is essential for developing new catalytic reactions that access valuable products such as pharmaceuticals. In this report, we exploit the reactivity of nitrile-containing additives in Ni catalysis to design a benzonitrile-containing ligand for cross-coupling involving tertiary nucleophiles. Kinetic and Hammett studies are used to elucidate the role of the optimized ligand, which demonstrate that the benzonitrile moiety acts as an electron-acceptor to promote reductive elimination over β-hydride elimination and stabilize low-valent Ni. With these conditions, a protocol for decyanation-metalation and Ni-catalyzed arylation is conducted, enabling access to quaternary α-arylnitriles from disubstituted malononitriles.

NOVEL OXADIAZOLE COMPOUNDS CONTAINING 5- MEMBERED HETEROAROMATIC RING FOR CONTROLLING OR PREVENTING PHYTOPATHOGENIC FUNGI

-

Page/Page column 68; 78-79, (2021/02/26)

The present invention relates to a compound of formula (I), wherein, R1,A, A5, A6, A7, A8, R12, n and Q are as defined in the detailed description and a process for preparing the compound of formula (I).The present invention also relates to a method for controlling or preventing phytopathogenic fungi.

Ni-Catalyzed Reductive Cyanation of Aryl Halides and Phenol Derivatives via Transnitrilation

Mills, L. Reginald,Graham, Joshua M.,Patel, Purvish,Rousseaux, Sophie A. L.

, p. 19257 - 19262 (2019/12/02)

Herein, we report a Ni-catalyzed reductive coupling for the synthesis of benzonitriles from aryl (pseudo)halides and an electrophilic cyanating reagent, 2-methyl-2-phenyl malononitrile (MPMN). MPMN is a bench-stable, carbon-bound electrophilic CN reagent that does not release cyanide under the reaction conditions. A variety of medicinally relevant benzonitriles can be made in good yields. Addition of NaBr to the reaction mixture allows for the use of more challenging aryl electrophiles such as aryl chlorides, tosylates, and triflates. Mechanistic investigations suggest that NaBr plays a role in facilitating oxidative addition with these substrates.

A carbon nitride supported copper nanoparticle composite: a heterogeneous catalyst for the N-arylation of hetero-aromatic compounds

Nandi, Debkumar,Siwal, Samarjeet,Mallick, Kaushik

supporting information, p. 3082 - 3088 (2017/04/14)

A graphitic carbon nitride supported copper nanoparticle composite (Cu-gCN) has been found to be an active catalyst for the N-arylation of hetero-aromatic systems (pyrrole, pyrazole, and substituted indole) and benzamide molecules, with high product selectivity and good to excellent yields, using substituted aryl bromide as a coupling partner. The intercalated structure and the amine functional group of the carbon nitride prevent the aggregation of the catalytically active copper species during the reaction, and the recyclability study shows the stable performance of the catalyst without a significant loss of catalytic activity.

Nickel-Catalyzed Cyanation of Aryl Chlorides and Triflates Using Butyronitrile: Merging Retro-hydrocyanation with Cross-Coupling

Yu, Peng,Morandi, Bill

supporting information, p. 15693 - 15697 (2017/12/02)

We describe a nickel-catalyzed cyanation reaction of aryl (pseudo)halides that employs butyronitrile as a cyanating reagent instead of highly toxic cyanide salts. A dual catalytic cycle merging retro-hydrocyanation and cross-coupling enables the conversion of a broad array of aryl chlorides and aryl/vinyl triflates into their corresponding nitriles. This new reaction provides a strategically distinct approach to the safe preparation of aryl cyanides, which are essential compounds in agrochemistry and medicinal chemistry.

Formation of C-C, C-S and C-N bonds catalysed by supported copper nanoparticles

Mitrofanov, Alexander Yu.,Murashkina, Arina V.,Martín-García, Iris,Alonso, Francisco,Beletskaya, Irina P.

, p. 4401 - 4412 (2017/10/13)

Transition-metal catalysed cross-coupling reactions are still dominated by palladium chemistry. Within the recent past, copper has gained ground against palladium by virtue of its cheaper price and equivalent function in certain reactions. Four catalysts consisting of copper nanoparticles on zeolite, titania, montmorillonite and activated carbon have been tested in three palladium- and ligand-free cross-coupling reactions to form carbon-carbon, carbon-sulfur and carbon-nitrogen bonds. CuNPs/zeolite has been found to be the best one in the Sonogashira reaction of aryl iodides and arylacetylenes, as well as in the coupling of aryl halides with aryl and alkyl thiols, being reusable in both cases. However, the arylation of nitrogen-containing heterocycles (imidazole, pyrazole, benzimidazole and indole) has been better accomplished with CuNPs/titania, albeit CuNPs/activated carbon showed better recycling properties. The catalytic activity of the nanostructured catalysts has been compared with that of twelve commercial copper catalysts, with the former outperforming the latter in the three types of reactions studied.

PURINONES AS UBIQUITIN-SPECIFIC PROTEASE 1 INHIBITORS

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Paragraph 00269, (2017/06/12)

The application relates to inhibitors of USP1 useful in the treatment of cancers, and other USP1 associated diseases and disorders, having the Formula: (I), where R1, R2, R3, R3', R4, R5, X1, X2, X3, X4, and n are described herein.

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