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

• ChemBase ID: 115588
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c12c(c(nn1C)N)C(CC(=O)N2)C
• Canonical SMILES: O=C1CC(C)c2c(N1)n(C)nc2N
• InChI: InChI=1S/C8H12N4O/c1-4-3-5(13)10-8-6(4)7(9)11-12(8)2/h4H,3H2,1-2H3,(H2,9,11)(H,10,13)
• InChIKey: MNZHDVAYXOUTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986678
• PubChem SID: 162100493
• PubChem CID: 44116763

CALCULATED PROPERTIES

• Acid pKa: 13.1726055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.083282135
• LogD (pH = 7.4): 0.08628151
• Log P: 0.086320594
• Molar Refractivity: 61.9051 cm^3
• Polarizability: 17.9069 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.452

Product Information

• Purity: 95+%