ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate

Base Information

• Chemical Name: ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
• CAS No.: 113502-46-8
• Molecular Formula: C13H14N2O2
• Molecular Weight: 230.266
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID40549589
• Wikidata: Q82428690
• Mol file: 113502-46-8.mol

Synonyms:ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate;113502-46-8;ethyl 3-methyl-1-phenylpyrazole-4-carboxylate;1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, ethyl ester;SCHEMBL6172144;DTXSID40549589;HUSYDQBISBQGTN-UHFFFAOYSA-N;AKOS015831091;CS-0339315;ethyl3-methyl-1-phenyl-1H-pyrazole-4-carboxylate;3-methyl-1-phenyl-1h-pyrazole-4-carboxylic acid ethyl ester

Chemical Property of ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate

Chemical Property:

• PSA: 44.12000
• LogP: 2.35740
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 230.105527694
• Heavy Atom Count: 17
• Complexity: 264

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN(N=C1C)C2=CC=CC=C2

Technology Process of ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate

There total 11 articles about ethyl 3-methyl-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: 90.0%

ethanol (64-17-5) + allophanoyl-4 methyl-3 phenyl-1 pyrazole (121902-76-9) → 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester (113502-46-8)

Guidance literature:

With hydrogenchloride; for 24h; Heating;

Reference yield: 80.0%

methyl N'-phenylhydrazinoformate (2290-03-1) + 2-ethoxymethylene-3-oxobutanoic acid ethyl ester (3788-94-1) → 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester (113502-46-8)

Guidance literature:

In dichloromethane; at 40 ℃; Solvent; regioselective reaction;

Reference yield: 64.0%

ethyl 3-(2-phenylhydrazono)butanoate (6078-46-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester (113502-46-8)

Guidance literature:

With trichlorophosphate; at 0 - 80 ℃; for 3h;

DOI:10.1007/s00706-014-1293-7

upstream raw materials:

ethyl 4-methyl-2-oxo-1H-pyrimidine-5-carboxylate

phenylhydrazine hydrochloride

ethanol

allophanoyl-4 methyl-3 phenyl-1 pyrazole

Downstream raw materials:

3-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid