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

• ChemBase ID: 115520
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c12nc([nH]c(=O)c1cnn2c1ccc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1nc([nH]c2=O)C1CC1
• InChI: InChI=1S/C15H14N4O/c1-9-2-6-11(7-3-9)19-14-12(8-16-19)15(20)18-13(17-14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18,20)
• InChIKey: NGCYLRMXVYXZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-cyclopropyl-1-(4-methylphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-cyclopropyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986602
• PubChem SID: 162101446
• PubChem CID: 33677628

CALCULATED PROPERTIES

• Acid pKa: 9.157522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2416828
• LogD (pH = 7.4): 2.2351077
• Log P: 2.2417676
• Molar Refractivity: 77.4453 cm^3
• Polarizability: 28.62348 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.71153

Product Information

• Purity: 95+%