1,3-dimethyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

• ChemBase ID: 273517
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12c(c(=O)cc([nH]1)C(=O)O)c(nn2C)C
• Canonical SMILES: OC(=O)c1cc(=O)c2c([nH]1)n(C)nc2C
• InChI: InChI=1S/C9H9N3O3/c1-4-7-6(13)3-5(9(14)15)10-8(7)12(2)11-4/h3H,1-2H3,(H,10,13)(H,14,15)
• InChIKey: VEXHUHPEINMORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-4-oxo-7H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• Synonyms: 1,3-dimethyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD21602411
• PubChem SID: 164329427
• PubChem CID: 71758746

CALCULATED PROPERTIES

• Acid pKa: 2.9155874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.305233
• LogD (pH = 7.4): -3.1896453
• Log P: 0.22607769
• Molar Refractivity: 65.0722 cm^3
• Polarizability: 18.897713 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.399

Product Information

• Purity: 95%