3-amino-1-methyl-4-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 115589
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c12c(c(nn1C)N)C(CC(=O)N2)c1ccccc1
• Canonical SMILES: O=C1CC(c2ccccc2)c2c(N1)n(C)nc2N
• InChI: InChI=1S/C13H14N4O/c1-17-13-11(12(14)16-17)9(7-10(18)15-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,14,16)(H,15,18)
• InChIKey: YVPBUDHJHHOINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-4-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-amino-1-methyl-4-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-amino-1-methyl-4-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• MDL Number: MFCD11986679
• PubChem SID: 162100108
• PubChem CID: 44116764

CALCULATED PROPERTIES

• Acid pKa: 13.125348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2172668
• LogD (pH = 7.4): 1.2200876
• Log P: 1.2201246
• Molar Refractivity: 82.0001 cm^3
• Polarizability: 25.615389 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.823

Product Information

• Purity: 95+%