1-phenyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 265689
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: S(=O)(=O)(c1cn(nc1)c1ccccc1)N
• Canonical SMILES: NS(=O)(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C9H9N3O2S/c10-15(13,14)9-6-11-12(7-9)8-4-2-1-3-5-8/h1-7H,(H2,10,13,14)
• InChIKey: NRKISLJLPSFGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-phenylpyrazole-4-sulfonamide
• Synonyms: 1-phenyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD14657998
• PubChem SID: 164321599
• PubChem CID: 47389303

CALCULATED PROPERTIES

• Acid pKa: 9.125371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6650028
• LogD (pH = 7.4): 0.6579285
• Log P: 0.6650951
• Molar Refractivity: 56.5776 cm^3
• Polarizability: 22.700212 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%