Methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate

Base Information

• Chemical Name: Methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate
• CAS No.: 21603-20-3
• Molecular Formula: C13H14N2O2
• Molecular Weight: 230.266
• DSSTox Substance ID: DTXSID10492790
• Nikkaji Number: J1.907.358K
• Wikidata: Q82338958
• Mol file: 21603-20-3.mol

Synonyms:21603-20-3;Methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate;DTXSID10492790

Chemical Property of Methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 230.105527694
• Heavy Atom Count: 17
• Complexity: 377

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=C(N=N1)C2=CC=CC=C2)C(=O)OC)C

Technology Process of Methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate

There total 2 articles about Methyl 3,3-dimethyl-5-phenyl-3H-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: 29.0%

phenylpropynoic acid methyl ester (4891-38-7) + 2-diazopropane (2684-60-8) → methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate (21603-20-3) + methyl 3,3-dimethyl-4-phenyl-3H-pyrazole-5-carboxylate (21603-21-4)

Guidance literature:

In diethyl ether; at 25 ℃; for 12h;

DOI:10.1021/jo00197a004

Reference yield:

→ methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate (21603-20-3)

Guidance literature:

Diazo-2-propan, /BRN= 472813/;

DOI:10.1016/0040-4020(77)80186-5

Reference yield: 85.0%

methyl 3,3-dimethyl-5-phenyl-3H-pyrazole-4-carboxylate (21603-20-3) → methyl 3,3-dimethyl-1-phenylcyclopropene-2-carboxylate (21603-24-7)

Guidance literature:

With 9,10-Dicyanoanthracene; Flash photolysis;

DOI:10.1246/bcsj.76.1227

upstream raw materials:

phenylpropynoic acid methyl ester

2-diazopropane

Downstream raw materials:

methyl 3,3-dimethyl-1-phenylcyclopropene-2-carboxylate