4-methoxy-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 89146
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1c(c2c(ncc(c2OC)C(=O)O)n1C)C
• Canonical SMILES: COc1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C10H11N3O3/c1-5-7-8(16-3)6(10(14)15)4-11-9(7)13(2)12-5/h4H,1-3H3,(H,14,15)
• InChIKey: FGSLAFUKFLYMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1,3-Dimethyl-4-methoxy-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD00206670
• PubChem SID: 162076030
• PubChem CID: 2736267

CALCULATED PROPERTIES

• Acid pKa: 4.510817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8306649
• LogD (pH = 7.4): -2.6002917
• Log P: 0.2010552
• Molar Refractivity: 67.3957 cm^3
• Polarizability: 21.522545 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant