3,4-dimethyl-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 192281
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12c(c(cc(=O)[nH]1)C)c(n[nH]2)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)[nH]nc2C
• InChI: InChI=1S/C8H9N3O/c1-4-3-6(12)9-8-7(4)5(2)10-11-8/h3H,1-2H3,(H2,9,10,11,12)
• InChIKey: VBJUXTFHVXFEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3,4-dimethyl-1H,7H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• PubChem SID: 164248191
• PubChem CID: 801266

CALCULATED PROPERTIES

• Acid pKa: 13.787101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42138028
• LogD (pH = 7.4): 0.42138192
• Log P: 0.42138213
• Molar Refractivity: 47.0934 cm^3
• Polarizability: 16.583317 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds