6-methyl-1-phenyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 255810
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12c(c(=O)nc([nH]2)C)cnn1c1ccccc1
• Canonical SMILES: Cc1nc(=O)c2c([nH]1)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,7H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-1-phenyl-7H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1-phenyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• PubChem SID: 164311720
• PubChem CID: 723164

CALCULATED PROPERTIES

• Acid pKa: 7.406367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4610739
• LogD (pH = 7.4): 1.1891187
• Log P: 1.4661608
• Molar Refractivity: 64.5715 cm^3
• Polarizability: 24.113113 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%