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

• ChemBase ID: 113660
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c12c(cnn1c1ccccc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
• InChIKey: GDZQGHGCKKWNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21314-17-0
• MDL Number: MFCD00449232
• PubChem SID: 162098917
• PubChem CID: 88867

CALCULATED PROPERTIES

• Acid pKa: 9.516784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8998142
• LogD (pH = 7.4): 0.8969233
• Log P: 0.8998513
• Molar Refractivity: 60.5144 cm^3
• Polarizability: 22.068792 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.731

Product Information

• Purity: 95+%