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

• ChemBase ID: 115131
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c12c(cnn1c1cc(c(cc1)C)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C13H12N4O/c1-8-3-4-10(5-9(8)2)17-12-11(6-16-17)13(18)15-7-14-12/h3-7H,1-2H3,(H,14,15,18)
• InChIKey: BXARNFFQUGEFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11043965
• PubChem SID: 162100338
• PubChem CID: 4737103

CALCULATED PROPERTIES

• Acid pKa: 9.516781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.926657
• LogD (pH = 7.4): 1.923766
• Log P: 1.926694
• Molar Refractivity: 70.5968 cm^3
• Polarizability: 25.592432 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.36153

Product Information

• Purity: 95+%