5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: 5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-carboxylate
• CAS No.: 864426-88-0
• Molecular Formula: C13H13ClN2O2
• Molecular Weight: 264.711
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80695493
• Wikidata: Q82624700
• Mol file: 864426-88-0.mol

Synonyms:DTXSID80695493;5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-carboxylate

Chemical Property of 5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-carboxylate

Chemical Property:

• PSA: 57.95000
• LogP: 1.66640
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 263.0587303
• Heavy Atom Count: 18
• Complexity: 300

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(N(N=C1C(=O)[O-])C)C2=CC=C(C=C2)Cl

Technology Process of 5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-carboxylate

There total 4 articles about 5-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-pyrazole-3-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:

ethyl 4-chlorobenzoylpyruvate (5814-38-0) + methylhydrazine (60-34-4) → ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate (864426-88-0) + 1-methyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid ethyl ester (864426-87-9)

Guidance literature:

With trifluoroacetic acid; In ethanol; at 85 ℃; for 2h;

DOI:10.1039/c9nj05426j

Reference yield:

acetophenone (98-86-2) → ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate (864426-88-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate / ethanol

2: ethanol / Reflux

With sodium ethanolate; In ethanol;

DOI:10.1016/j.bmcl.2021.127996

Reference yield:

ethyl 4-chlorobenzoylpyruvate (5814-38-0) + methylhydrazine (60-34-4) → ethyl 5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylate (864426-88-0)

Guidance literature:

In ethanol; Reflux;

DOI:10.1016/j.bmcl.2021.127996

upstream raw materials:

ethyl 4-chlorobenzoylpyruvate

methylhydrazine

acetophenone

Downstream raw materials:

5-(4-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxylic acid

5-(4-chlorophenyl)-[1-methyl-1H-pyrazol-3-yl]methanol

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