6-methyl-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 113158
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1c1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H10N4O/c1-8-14-11-10(12(17)15-8)7-13-16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,17)
• InChIKey: IBHIMSDXHPVZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1-phenyl-1,5-dihydro-4{H}-pyrazolo[3,4-{d}]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00705113
• PubChem SID: 162098706
• PubChem CID: 723164

CALCULATED PROPERTIES

• Acid pKa: 9.272247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9484848
• LogD (pH = 7.4): 0.9434248
• Log P: 0.94855005
• Molar Refractivity: 65.0049 cm^3
• Polarizability: 23.907778 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.06253

Product Information

• Purity: 95+%