1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide

• ChemBase ID: 283212
• Molecular Formular: C10H8F3N3O2S
• Molecular Mass: 291.2496296
• Monoisotopic Mass: 291.02893217
• SMILES: S(=O)(=O)(c1cn(nc1)c1cc(C(F)(F)F)ccc1)N
• Canonical SMILES: FC(c1cccc(c1)n1ncc(c1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C10H8F3N3O2S/c11-10(12,13)7-2-1-3-8(4-7)16-6-9(5-15-16)19(14,17)18/h1-6H,(H2,14,17,18)
• InChIKey: NMRKJEUKPGQVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD16385390
• PubChem SID: 180668743
• PubChem CID: 54595677

CALCULATED PROPERTIES

• Acid pKa: 9.125354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5428513
• LogD (pH = 7.4): 1.5357767
• Log P: 1.5429436
• Molar Refractivity: 62.5513 cm^3
• Polarizability: 23.968702 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%