5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
• CAS No.: 51626-33-6
• Molecular Formula: C11H8ClN3
• Molecular Weight: 217.658
• DSSTox Substance ID: DTXSID00372739
• Wikidata: Q82160598
• Mol file: 51626-33-6.mol

Synonyms:5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile;51626-33-6;5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile;5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile, AldrichCPR;DTXSID00372739;BCA62633;BBL009923;STK801346;AKOS000123651;VS-02256;FT-0703149;A871219

Chemical Property of 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 6.41E-06mmHg at 25°C
• Refractive Index: 1.627
• Boiling Point: 378.2°Cat760mmHg
• Flash Point: 182.5°C
• PSA: 41.61000
• Density: 1.25g/cm³
• LogP: 2.70578
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.0406750
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=C1C#N)Cl)C2=CC=CC=C2

Technology Process of 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile

There total 4 articles about 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde oxime (51626-34-7) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile (51626-33-6)

Guidance literature:

With acetic anhydride; for 3h; Heating;

Reference yield:

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole (947-95-5) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile (51626-33-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / NH₂OH*HCl, CH₃COONa / ethanol; H₂O / 0.5 h / 70 °C

2: 95 percent / (CH₃CO)2O / 3 h / 140 - 150 °C

With hydroxylamine hydrochloride; sodium acetate; acetic anhydride; In ethanol; water;

Reference yield:

edaravone (89-25-8) → 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile (51626-33-6)

Guidance literature:

Multi-step reaction with 3 steps

1: POCl₃

2: 86 percent / hydroxylamine hydrochloride; sodium acetate / ethanol / 2 h / 20 °C

3: 97 percent / acetic anhydride / 3 h / Heating

With hydroxylamine hydrochloride; sodium acetate; acetic anhydride; trichlorophosphate; In ethanol; 1: Vilsmeier-Haack reaction;

upstream raw materials:

5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde oxime

5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole

edaravone

Downstream raw materials:

4-amino-3-methyl-N,1-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

N-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-4-yl)-acetamide

5-(4-dimethylamino-phenylimino)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-4-one

3-methyl-5-(4-nitro-benzylidene)-1-phenyl-1H-thieno[2,3-c]pyrazol-4-one

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