3-oxo-4-(propan-2-yl)-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

• ChemBase ID: 121109
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c12c(c(cc(n1)C(=O)O)C(C)C)c(=O)[nH][nH]2
• Canonical SMILES: CC(c1cc(nc2c1c(=O)[nH][nH]2)C(=O)O)C
• InChI: InChI=1S/C10H11N3O3/c1-4(2)5-3-6(10(15)16)11-8-7(5)9(14)13-12-8/h3-4H,1-2H3,(H,15,16)(H2,11,12,13,14)
• InChIKey: WZSGQOKSYHUKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-4-(propan-2-yl)-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• Synonyms: 4-isopropyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 162215462
• PubChem CID: 60179880

CALCULATED PROPERTIES

• Acid pKa: 1.520268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.885435
• LogD (pH = 7.4): -0.7237901
• Log P: 1.4058408
• Molar Refractivity: 57.9906 cm^3
• Polarizability: 20.576468 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true