1-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 261225
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: S(=O)(=O)(c1cn(nc1)C)N
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C4H7N3O2S/c1-7-3-4(2-6-7)10(5,8)9/h2-3H,1H3,(H2,5,8,9)
• InChIKey: WEBBAOGRCDKLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11649740
• PubChem SID: 164317135
• PubChem CID: 13342789

CALCULATED PROPERTIES

• Acid pKa: 9.20002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9929429
• LogD (pH = 7.4): -0.998908
• Log P: -0.99286336
• Molar Refractivity: 47.1193 cm^3
• Polarizability: 14.322577 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -1.075

Product Information

• Purity: 95%