3,4-diamino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229679
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O3S/c1-11-16(17(23)22(21(11)2)12-6-4-3-5-7-12)20-26(24,25)13-8-9-14(18)15(19)10-13/h3-10,20H,18-19H2,1-2H3
• InChIKey: FBIVHNGOSFMCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150787
• PubChem SID: 164285589
• PubChem CID: 3392670

CALCULATED PROPERTIES

• Acid pKa: 10.641281
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.105201475
• LogD (pH = 7.4): 0.10530145
• Log P: 0.105526194
• Molar Refractivity: 102.6363 cm^3
• Polarizability: 38.076855 Å^3
• Polar Surface Area: 121.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.684

Product Information

• Purity: 95%