3-oxo-4-phenyl-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

• ChemBase ID: 124179
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: c12c(nc(cc1c1ccccc1)C(=O)O)[nH][nH]c2=O
• Canonical SMILES: OC(=O)c1nc2[nH][nH]c(=O)c2c(c1)c1ccccc1
• InChI: InChI=1S/C13H9N3O3/c17-12-10-8(7-4-2-1-3-5-7)6-9(13(18)19)14-11(10)15-16-12/h1-6H,(H,18,19)(H2,14,15,16,17)
• InChIKey: ALVBTLYQUWDTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-4-phenyl-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-4-phenyl-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• Synonyms: 3-oxo-4-phenyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 162218532
• PubChem CID: 49651985

CALCULATED PROPERTIES

• Acid pKa: 1.4116758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.329895
• LogD (pH = 7.4): -0.3407784
• Log P: 2.6702871
• Molar Refractivity: 68.936 cm^3
• Polarizability: 25.966682 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true