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

• ChemBase ID: 121241
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(cc(n1)C(=O)O)CC(C)C)c(=O)[nH][nH]2
• Canonical SMILES: CC(Cc1cc(nc2c1c(=O)[nH][nH]2)C(=O)O)C
• InChI: InChI=1S/C11H13N3O3/c1-5(2)3-6-4-7(11(16)17)12-9-8(6)10(15)14-13-9/h4-5H,3H2,1-2H3,(H,16,17)(H2,12,13,14,15)
• InChIKey: UWPMSBSNLHBVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215594
• PubChem CID: 60176213

CALCULATED PROPERTIES

• Acid pKa: 1.5265746
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3232979
• LogD (pH = 7.4): -0.27716005
• Log P: 1.8210491
• Molar Refractivity: 62.5916 cm^3
• Polarizability: 22.397554 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true