1-(pyridin-3-yl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 274216
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: S(=O)(=O)(c1cn(nc1)c1cnccc1)N
• Canonical SMILES: NS(=O)(=O)c1cnn(c1)c1cccnc1
• InChI: InChI=1S/C8H8N4O2S/c9-15(13,14)8-5-11-12(6-8)7-2-1-3-10-4-7/h1-6H,(H2,9,13,14)
• InChIKey: ZSCXVVJYOWOPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-(pyridin-3-yl)pyrazole-4-sulfonamide
• Synonyms: 1-(pyridin-3-yl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD18838751
• PubChem SID: 164330126
• PubChem CID: 54593074

CALCULATED PROPERTIES

• Acid pKa: 9.123458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63993436
• LogD (pH = 7.4): -0.5610225
• Log P: -0.5525773
• Molar Refractivity: 54.4207 cm^3
• Polarizability: 21.838573 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.405

Product Information

• Purity: 95%