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

• ChemBase ID: 264823
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: c12c(nc(cc1C(=O)O)c1ccccc1)[nH][nH]c2=O
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH][nH]2)c1ccccc1
• InChI: InChI=1S/C13H9N3O3/c17-12-10-8(13(18)19)6-9(14-11(10)15-16-12)7-4-2-1-3-5-7/h1-6H,(H,18,19)(H2,14,15,16,17)
• InChIKey: ZJVOHYGGXLWORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209541
• PubChem SID: 164320733
• PubChem CID: 47002294

CALCULATED PROPERTIES

• Acid pKa: 4.894178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9686532
• LogD (pH = 7.4): 0.20220684
• Log P: 2.6702871
• Molar Refractivity: 68.936 cm^3
• Polarizability: 25.963123 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%