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

• ChemBase ID: 253342
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c12c(c(nn1C)C)c(cc(=O)[nH]2)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)n(C)nc2C
• InChI: InChI=1S/C9H11N3O/c1-5-4-7(13)10-9-8(5)6(2)11-12(9)3/h4H,1-3H3,(H,10,13)
• InChIKey: CYLGJHAAHGAZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02324791
• PubChem SID: 164309252
• PubChem CID: 600946

CALCULATED PROPERTIES

• Acid pKa: 13.686052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5450568
• LogD (pH = 7.4): 0.54505795
• Log P: 0.5450582
• Molar Refractivity: 62.3094 cm^3
• Polarizability: 18.339243 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%