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

• ChemBase ID: 264822
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c12c([nH][nH]c2=O)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C8H7N3O3/c1-3-2-4(8(13)14)5-6(9-3)10-11-7(5)12/h2H,1H3,(H,13,14)(H2,9,10,11,12)
• InChIKey: AXXOAESAQCCXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209540
• PubChem SID: 164320732
• PubChem CID: 47002293

CALCULATED PROPERTIES

• Acid pKa: 4.906309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07394373
• LogD (pH = 7.4): -1.6908572
• Log P: 0.76858157
• Molar Refractivity: 48.7633 cm^3
• Polarizability: 16.946491 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.685

Product Information

• Purity: 95%