1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide

• ChemBase ID: 6137
• Molecular Formular: C15H12N6O3S
• Molecular Mass: 356.35918
• Monoisotopic Mass: 356.06915927
• SMILES: c1cc(ccc1S(=O)(=O)N)n1c2c(c(n1)C(=O)N)ccc1c2cn[nH]1
• Canonical SMILES: NC(=O)c1nn(c2c1ccc1c2cn[nH]1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
• InChIKey: HGAKLLFPOGATII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide
• IUPAC Traditional name: 1-(4-sulfamoylphenyl)-6H-pyrazolo[3,4-g]indazole-3-carboxamide
• Synonyms: 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE

Database IDs

• PubChem SID: 99444998; 160969562
• PubChem CID: 5331010

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24351205
• LogD (pH = 7.4): 0.24331746
• Log P: 0.24352546
• Molar Refractivity: 91.6268 cm^3
• Polarizability: 37.344112 Å^3
• Polar Surface Area: 149.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.14
• Solubility (Water): 2.61e-01 g/l

DETAILS

DrugBank - DB08527

Drug information: experimental