4-[3-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Base Information

• Chemical Name: 4-[3-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• CAS No.: 331943-04-5
• Molecular Formula: C17H14F3N3O2S
• Molecular Weight: 381.378
• Hs Code.: 2935909550
• European Community (EC) Number: 691-710-5
• UNII: NR89ESB5UB
• DSSTox Substance ID: DTXSID10433269
• Nikkaji Number: J3.370.759B
• Wikidata: Q82247391
• Mol file: 331943-04-5.mol

Synonyms:331943-04-5;NR89ESB5UB;4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;UNII-NR89ESB5UB;N-De(4-sulfonamidophenyl)-N'-(4-sulfonamidophenyl) Celecoxib;4-(3-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide;Benzenesulfonamide, 4-(3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)-;1346604-14-5;Celecoxib EP Impurity B;N-De(4-sulfonamidophenyl)-N'-[4-sulfonamido(phenyl-d4)]Celecoxib;4-[3-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide;Celecoxib Impurity B;AGN-PC-0MW7W5;SCHEMBL13236931;DTXSID10433269;BCP34326;CELECOXIB IMPURITY B [EP IMPURITY];Celecoxib regio Isomer;FT-0666292;B2694-468620;4-(3-(p-Tolyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide;4-[3-(p-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-1-yl]benzenesulfonamide;N-De(4-sulfonamidophenyl)-N inverted exclamation mark -(4-sulfonamidophenyl) Celecoxib;Benzenesulfonamide, 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-;Celecoxib Imp. B (EP);Celecoxib RC B (USP);Celecoxib Related Compound B

Chemical Property of 4-[3-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Chemical Property:

• Melting Point: 182 - 187°C
• Boiling Point: 529.0±60.0 °C(Predicted)
• PKA: 9.68±0.10(Predicted)
• PSA: 86.36000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 5.29500
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 381.07588236
• Heavy Atom Count: 26
• Complexity: 577

Purity/Quality:

99%, ^*data from raw suppliers

N-De(4-sulfonamidophenyl)-N’-(4-sulfonamidophenyl)Celecoxib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N
• Uses: N-De(4-sulfonamidophenyl)-N’-(4-sulfonamidophenyl) Celecoxib (Celecoxib EP Impurity B) is an isomeric impurity of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2. USP Celecoxib Related Compound B An isomeric impurity of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2.

Technology Process of 4-[3-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

There total 7 articles about 4-[3-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 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: 88.0%

4-(4-methylphenyl)-1,1,1-trifluorobut-3-yn-2-one + 4-aminosulfonylphenylhydrazine (4392-54-5) → 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide (331943-04-5)

Guidance literature:

In dimethyl sulfoxide; at 20 - 110 ℃; for 19h; regioselective reaction;

DOI:10.1002/adsc.201400853

Reference yield: 84.0%

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione (720-94-5) + 4-hydrazinobenzene-1-sulfonamide hydrochloride (17852-52-7,27918-19-0) → 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide (331943-04-5) + 4-[5-(4-(methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulphonamide (169590-42-5,194044-54-7)

Guidance literature:

In water; ethyl acetate; for 2h; regioselective reaction; Reflux; Large scale reaction;

DOI:10.1021/op800158w

Reference yield: 22.5%

(2E)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (1246025-07-9) + 4-hydrazinobenzene-1-sulfonamide hydrochloride (17852-52-7,27918-19-0) → 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide (331943-04-5)

Guidance literature:

(2E)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one; 4-hydrazinobenzene-1-sulfonamide hydrochloride; In N,N-dimethyl-formamide; at 0 ℃; for 0.25h;

With sodium methylate; In methanol; N,N-dimethyl-formamide; at 0 - 100 ℃; for 60h;

DOI:10.1002/bkcs.11720

upstream raw materials:

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

4-hydrazinobenzene-1-sulfonamide hydrochloride

4-sulfamoylphenylboronic acid

4-aminosulfonylphenylhydrazine

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