1H-pyrazol-4-ylmethanesulfonamide

• ChemBase ID: 282073
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: S(=O)(=O)(Cc1c[nH]nc1)N
• Canonical SMILES: NS(=O)(=O)Cc1c[nH]nc1
• InChI: InChI=1S/C4H7N3O2S/c5-10(8,9)3-4-1-6-7-2-4/h1-2H,3H2,(H,6,7)(H2,5,8,9)
• InChIKey: TVEVVJWHQDQNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-ylmethanesulfonamide
• IUPAC Traditional name: 1H-pyrazol-4-ylmethanesulfonamide
• Synonyms: 1H-pyrazol-4-ylmethanesulfonamide

Database IDs

• MDL Number: MFCD16990729
• PubChem SID: 180667604
• PubChem CID: 50989791

CALCULATED PROPERTIES

• Acid pKa: 10.58782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3545108
• LogD (pH = 7.4): -1.3546541
• Log P: -1.3544031
• Molar Refractivity: 36.4907 cm^3
• Polarizability: 14.416179 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%