1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 241831
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: S(=O)(=O)(c1cn(nc1)c1nccc(c1)C)N
• Canonical SMILES: Cc1ccnc(c1)n1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C9H10N4O2S/c1-7-2-3-11-9(4-7)13-6-8(5-12-13)16(10,14)15/h2-6H,1H3,(H2,10,14,15)
• InChIKey: YXEHSCWTDWHRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)pyrazole-4-sulfonamide
• Synonyms: 1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD16093573
• PubChem SID: 164297741
• PubChem CID: 61733268

CALCULATED PROPERTIES

• Acid pKa: 9.096134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55494964
• LogD (pH = 7.4): 0.5476383
• Log P: 0.5553016
• Molar Refractivity: 59.7754 cm^3
• Polarizability: 22.953869 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%