1-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 269018
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1(c2c(c(=O)[nH]1)cccn2)C
• Canonical SMILES: Cn1[nH]c(=O)c2c1nccc2
• InChI: InChI=1S/C7H7N3O/c1-10-6-5(7(11)9-10)3-2-4-8-6/h2-4H,1H3,(H,9,11)
• InChIKey: KCICHMZBIOESPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1-methyl-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD01927800
• PubChem SID: 164324928
• PubChem CID: 819276

CALCULATED PROPERTIES

• Acid pKa: 13.671728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37271917
• LogD (pH = 7.4): 0.376496
• Log P: 0.37654462
• Molar Refractivity: 50.7209 cm^3
• Polarizability: 14.549002 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%