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

• ChemBase ID: 115129
• Molecular Formular: C11H7FN4O
• Molecular Mass: 230.1978832
• Monoisotopic Mass: 230.06038908
• SMILES: c12c(cnn1c1ccc(cc1)F)c(=O)[nH]cn2
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H7FN4O/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
• InChIKey: BQCBGAAIDUOCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06673456
• PubChem SID: 162100292
• PubChem CID: 699714

CALCULATED PROPERTIES

• Acid pKa: 9.516783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0425161
• LogD (pH = 7.4): 1.0396253
• Log P: 1.0425532
• Molar Refractivity: 60.7308 cm^3
• Polarizability: 21.78603 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.88353
• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%; 95+%