1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115130
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12c(cnn1c1ccc(cc1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H10N4O/c1-8-2-4-9(5-3-8)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
• InChIKey: OUNSZGRPBAHKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(4-methylphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09959861
• PubChem SID: 162099904
• PubChem CID: 10353641

CALCULATED PROPERTIES

• Acid pKa: 9.516784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4132355
• LogD (pH = 7.4): 1.4103447
• Log P: 1.4132727
• Molar Refractivity: 65.5556 cm^3
• Polarizability: 23.82964 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.02853
• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%; 95+%