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

Base Information

• Chemical Name: 4-[5-(3-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• CAS No.: 170570-01-1
• Molecular Formula: C17H14F3N3O2S
• Molecular Weight: 381.37200
• Hs Code.: 2935909550
• UNII: 1RBK3FD79Y
• DSSTox Substance ID: DTXSID60436720
• Nikkaji Number: J1.518.187G
• Pharos Ligand ID: PPHC8WYTSLFM
• ChEMBL ID: CHEMBL29923
• Mol file: 170570-01-1.mol

Synonyms:170570-01-1;4-Desmethyl-3-methyl Celecoxib;4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;Celecoxib Impurity A;1RBK3FD79Y;4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide;CHEMBL29923;4-Desmethyl-3-methylCelecoxib-d4;1346604-72-5;4-(5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide;Benzenesulfonamide, 4-(5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-;Celecoxib EP Impurity A;4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide;UNII-1RBK3FD79Y;SCHEMBL6005089;DTXSID60436720;MPVPOTMPKLOUHZ-UHFFFAOYSA-N;BDBM50057567;AKOS037655802;SS-5118;CELECOXIB IMPURITY A [EP IMPURITY];CS-0448138;FT-0666219;B2694-468619;4-(5-m-Tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide;4-(5-(M-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide;4-[3-(Trifluoromethyl)-5-(m-tolyl)-1H-pyrazole-1-yl]benzenesulfonamide

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

Chemical Property:

• Melting Point: 137-139°C
• Boiling Point: 524.3±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), Ethanol (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: 585

Purity/Quality:

99%, ^*data from raw suppliers

4-Desmethyl-3-methyl Celecoxib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
• Uses: A meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2. 4-Desmethyl-3-methyl Celecoxib is a meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2. USP Celecoxib Related Compound A