1H-pyrazole-4-sulfonamide

• ChemBase ID: 266005
• Molecular Formular: C3H5N3O2S
• Molecular Mass: 147.1557
• Monoisotopic Mass: 147.01024742
• SMILES: S(=O)(=O)(c1c[nH]nc1)N
• Canonical SMILES: NS(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C3H5N3O2S/c4-9(7,8)3-1-5-6-2-3/h1-2H,(H,5,6)(H2,4,7,8)
• InChIKey: UOMASYSEPDZKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12813050
• PubChem SID: 164321915
• PubChem CID: 45080579

CALCULATED PROPERTIES

• Acid pKa: 9.157619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1166295
• LogD (pH = 7.4): -1.1233246
• Log P: -1.1165395
• Molar Refractivity: 31.9033 cm^3
• Polarizability: 12.588224 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.568

Product Information

• Purity: 95%