3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole

Base Information

• Chemical Name: 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole
• CAS No.: 13658-68-9
• Molecular Formula: C₁₁H₁₂N₂O₂S
• Molecular Weight: 236.294
• DSSTox Substance ID: DTXSID001261116
• ChEMBL ID: CHEMBL1599752
• Mol file: 13658-68-9.mol

Synonyms:3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole;1-(benzenesulfonyl)-3,5-dimethylpyrazole;1H-Pyrazole, 3,5-dimethyl-1-(phenylsulfonyl)-;MLS000703737;CHEMBL1599752;DTXSID001261116;HMS2754J19;STK089709;AKOS000619615;CCG-116347;SMR000274102;EU-0083614;AG-205/05863045;SR-01000493313;SR-01000493313-1;BRD-K41466453-001-07-6;Z57095057

Chemical Property of 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.06194880
• Heavy Atom Count: 16
• Complexity: 330

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=NN1S(=O)(=O)C2=CC=CC=C2)C

Technology Process of 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole

There total 4 articles about 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole 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: 99.0%

benzenesufonyl hydrazide (80-17-1) + acetylacetone (123-54-6,81235-32-7) → 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole (13658-68-9)

Guidance literature:

With {[Zn₃(pyrazine)(btc)₂(H₂O)₈]*4H₂O}n; at 80 ℃; for 0.5h; Sealed tube;

DOI:10.1002/aoc.6379

Reference yield: 91.0%

copper acetylacetonate + benzenesufonyl hydrazide (80-17-1) → 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole (13658-68-9)

Guidance literature:

In water; at 100 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1039/c8ra04550j

Reference yield:

3,5-dimethyl-1H-pyrazole (67-51-6) + benzenesulfonyl chloride (98-09-9) → 3,5-dimethyl-1-(phenylsulfonyl)-1H-pyrazole (13658-68-9)

Guidance literature:

With pyridine; benzene;

upstream raw materials:

3,5-dimethyl-1H-pyrazole

benzenesulfonyl chloride

benzenesufonyl hydrazide

acetylacetone