3-methyl-6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 283576
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(cc(=O)[nH]2)C(=O)O)c(nn1C(C)C)C
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C
• InChI: InChI=1S/C11H13N3O3/c1-5(2)14-10-9(6(3)13-14)7(11(16)17)4-8(15)12-10/h4-5H,1-3H3,(H,12,15)(H,16,17)
• InChIKey: MDWOQBMDDFJUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-3-methyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-methyl-6-oxo-1-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12405247
• PubChem SID: 180669107
• PubChem CID: 45602105

CALCULATED PROPERTIES

• Acid pKa: 3.061285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8967429
• LogD (pH = 7.4): -2.9567833
• Log P: 0.51013374
• Molar Refractivity: 73.194 cm^3
• Polarizability: 22.607403 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%