Dimethylphenylpyrazol

Base Information

• Chemical Name: Dimethylphenylpyrazol
• CAS No.: 13618-35-4
• Molecular Formula: C11H12N2
• Molecular Weight: 172.23
• DSSTox Substance ID: DTXSID10372967
• Wikidata: Q82161006
• Mol file: 13618-35-4.mol

Synonyms:13618-35-4;Dimethylphenylpyrazol;ZINC03848355;SCHEMBL873201;3,4-dimethyl-5-phenylpyrazole;4,5-dimethyl-3-phenylpyrazole;SCHEMBL11622606;DTXSID10372967;BNROKPZXXLRARR-UHFFFAOYSA-N;AKOS004907850;AKOS006370175

Chemical Property of Dimethylphenylpyrazol

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 172.100048391
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NN=C1C2=CC=CC=C2)C

Technology Process of Dimethylphenylpyrazol

There total 6 articles about Dimethylphenylpyrazol 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: 72.0%

2-nitro-but-2-ene (4812-23-1,27748-48-7,27748-49-8) + benzaldehyde p-toluenesulfonylhydrazone (1666-17-7) → 3,4-dimethyl-5-phenyl-1H-pyrazole (13618-35-4)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; potassium carbonate; In tetrahydrofuran; for 3.5h; regioselective reaction; Reflux;

DOI:10.1039/c3ob41435c

Reference yield: 65.0%

benzoyl chloride (98-88-4) + methyl vinyl ketone (78-94-4,25038-87-3) → 3,4-dimethyl-5-phenyl-1H-pyrazole (13618-35-4)

Guidance literature:

benzoyl chloride; methyl vinyl ketone; With Wilkinson's catalyst; diethylzinc; In tetrahydrofuran; hexane; at 0 ℃; for 1h;

With hydrazine hydrate; acetic acid; In tetrahydrofuran; ethanol; hexane; at 20 ℃; for 1h;

DOI:10.1021/ol800660y

Reference yield:

C18H20N2O2S → 3,4-dimethyl-5-phenyl-1H-pyrazole (13618-35-4)

Guidance literature:

With sodium hydroxide; In acetonitrile; for 24h; Reflux;

DOI:10.1016/j.tet.2012.12.038

upstream raw materials:

benzoyl chloride

methyl vinyl ketone

2-nitro-but-2-ene

benzaldehyde p-toluenesulfonylhydrazone

Downstream raw materials:

1-benzoyl-4,5-bis(bromomethyl)-3-phenyl-1H-pyrazole

1-acetyl-4,5-bis(bromomethyl)-3-phenyl-1H-pyrazole

2'-benzoyl-3,3-bis(2,6-dichlorophenyl)-5'-phenyl-isoxazole-5(4H)-spiro-3'(2'H)-pyrazole-4'-spiro-5(4H)-isoxazole

syn 2'-acetyl-3,3-bis(2,4,6-trimethylphenyl)-5'-phenyl-isoxazole-5(4H)-spiro-3'(2'H)-pyrazole-4'-spiro-5(4H)-isoxazole