1-(5-aminopyridin-2-yl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 274006
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: S(=O)(=O)(c1cn(nc1)c1ncc(N)cc1)N
• Canonical SMILES: Nc1ccc(nc1)n1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H9N5O2S/c9-6-1-2-8(11-3-6)13-5-7(4-12-13)16(10,14)15/h1-5H,9H2,(H2,10,14,15)
• InChIKey: OHXXLYADVSQCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-aminopyridin-2-yl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-(5-aminopyridin-2-yl)pyrazole-4-sulfonamide
• Synonyms: 1-(5-aminopyridin-2-yl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD19982343
• PubChem SID: 164329916
• PubChem CID: 53613707

CALCULATED PROPERTIES

• Acid pKa: 9.096144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7872478
• LogD (pH = 7.4): -0.794707
• Log P: -0.7870458
• Molar Refractivity: 59.4346 cm^3
• Polarizability: 22.363388 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.872

Product Information

• Purity: 95%