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

• ChemBase ID: 256170
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12c(n([nH]c1=O)C)nc(cc2C(=O)O)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(C)[nH]c2=O
• InChI: InChI=1S/C9H9N3O3/c1-4-3-5(9(14)15)6-7(10-4)12(2)11-8(6)13/h3H,1-2H3,(H,11,13)(H,14,15)
• InChIKey: ARCOWMGMOVAFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686786
• PubChem SID: 164312080
• PubChem CID: 28819390

CALCULATED PROPERTIES

• Acid pKa: 4.9048734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52945423
• LogD (pH = 7.4): -2.294471
• Log P: 0.1654977
• Molar Refractivity: 62.5686 cm^3
• Polarizability: 18.757942 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%