3-amino-1-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 260260
• Molecular Formular: C4H8N4O2S
• Molecular Mass: 176.19692
• Monoisotopic Mass: 176.03679652
• SMILES: c1(S(=O)(=O)N)c(nn(c1)C)N
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C4H8N4O2S/c1-8-2-3(4(5)7-8)11(6,9)10/h2H,1H3,(H2,5,7)(H2,6,9,10)
• InChIKey: HZDBEPIAKNLMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3-amino-1-methylpyrazole-4-sulfonamide
• Synonyms: 3-amino-1-methyl-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD12197153
• PubChem SID: 164316170
• PubChem CID: 45791531

CALCULATED PROPERTIES

• Acid pKa: 8.677399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2278112
• LogD (pH = 7.4): -1.2470735
• Log P: -1.2273318
• Molar Refractivity: 52.1332 cm^3
• Polarizability: 15.487238 Å^3
• Polar Surface Area: 104.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -1.466

Product Information

• Purity: 95%