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

• ChemBase ID: 123229
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C8H7N3O3/c1-3-2-4(8(13)14)9-6-5(3)7(12)11-10-6/h2H,1H3,(H,13,14)(H2,9,10,11,12)
• InChIKey: VQQRFSOPXLAILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 862273-50-5
• MDL Number: MFCD11982976
• PubChem SID: 162217582
• PubChem CID: 11499364

CALCULATED PROPERTIES

• Acid pKa: 1.5470216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.13016003
• LogD (pH = 7.4): -1.4108855
• Log P: 0.02675004
• Molar Refractivity: 48.841 cm^3
• Polarizability: 16.948921 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%