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

• ChemBase ID: 122175
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12c(c(nn1CC)C)c(C(=O)O)cc(n2)C
• Canonical SMILES: CCn1nc(c2c1nc(C)cc2C(=O)O)C
• InChI: InChI=1S/C11H13N3O2/c1-4-14-10-9(7(3)13-14)8(11(15)16)5-6(2)12-10/h5H,4H2,1-3H3,(H,15,16)
• InChIKey: GUOZZOGMGQZTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216528
• PubChem CID: 16394831

CALCULATED PROPERTIES

• Acid pKa: 3.529346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1273861
• LogD (pH = 7.4): -2.5229676
• Log P: 0.6991417
• Molar Refractivity: 70.2726 cm^3
• Polarizability: 22.56401 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true