ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate
• CAS No.: 98476-09-6
• Molecular Formula: C13H11N3O2
• Molecular Weight: 241.25
• DSSTox Substance ID: DTXSID00548997
• Wikidata: Q72458945
• Mol file: 98476-09-6.mol

Synonyms:98476-09-6;ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate;5-CYANO-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;ETHYL 5-CYANO-1-PHENYLPYRAZOLE-4-CARBOXYLATE;SCHEMBL10340537;DTXSID00548997;LEVIYCDZXKNQPL-UHFFFAOYSA-N;AMY11973;AKOS015904582;ethyl 5-cyano-1-phenyl-4-pyrazolecarboxylate;F17250;ethyl5-cyano-1-phenyl-1H-pyrazole-4-carboxylate

Chemical Property of ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate

Chemical Property:

• Melting Point: 74-75℃
• PSA: 67.91000
• Density: 1.20
• LogP: 1.92068
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 241.085126602
• Heavy Atom Count: 18
• Complexity: 343

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-cyano-1-phenyl-1H-pyrazole-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C#N

Technology Process of ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate

There total 2 articles about ethyl 5-cyano-1-phenyl-1H-pyrazole-4-carboxylate 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: 80.0%

sodium cyanide (143-33-9,25596-52-5) + 5-chloro-1-phenyl-1H-pyrazole-4-carboxylic acid, ethyl ester (98534-76-0) → 5-cyano-1-phenyl-1H-pyrazole-4-carboxylic acid,ethyl ester (98476-09-6)

Guidance literature:

In N,N-dimethyl-formamide; 130 degC, 0.5 h, then 110 degC, 2 h;

Reference yield:

→ 5-cyano-1-phenyl-1H-pyrazole-4-carboxylic acid,ethyl ester (98476-09-6)

Guidance literature:

Reference yield: 88.0%

5-cyano-1-phenyl-1H-pyrazole-4-carboxylic acid,ethyl ester (98476-09-6) → 5-(aminocarbonyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (103053-10-7)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 1.25h; Heating;

upstream raw materials:

sodium cyanide

5-chloro-1-phenyl-1H-pyrazole-4-carboxylic acid, ethyl ester

Downstream raw materials:

5-cyano-1-phenyl-1H-pyrazole-4-carboxylic acid

5-(aminocarbonyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

1-phenyl-1H-pyrazole-5-carbonitrile

4-amino-1-phenyl-1H-pyrazole-5-carbonitrile