4,6-dimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 247901
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12c(c(=O)[nH][nH]1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)nc2c1c(=O)[nH][nH]2
• InChI: InChI=1S/C8H9N3O/c1-4-3-5(2)9-7-6(4)8(12)11-10-7/h3H,1-2H3,(H2,9,10,11,12)
• InChIKey: CMSUKWHWNLICEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 4,6-dimethyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 4,6-dimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• CAS Number: 28491-67-0
• MDL Number: MFCD00022783
• PubChem SID: 164303811
• PubChem CID: 230045

CALCULATED PROPERTIES

• Acid pKa: 9.541574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3510851
• LogD (pH = 7.4): 1.6110405
• Log P: 1.62442
• Molar Refractivity: 46.5483 cm^3
• Polarizability: 16.231758 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%