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

• ChemBase ID: 115137
• Molecular Formular: C11H8FN5O
• Molecular Mass: 245.2125232
• Monoisotopic Mass: 245.07128812
• SMILES: c12c(c(=O)n(cn2)N)cnn1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1ncn(c2=O)N
• InChI: InChI=1S/C11H8FN5O/c12-7-1-3-8(4-2-7)17-10-9(5-15-17)11(18)16(13)6-14-10/h1-6H,13H2
• InChIKey: ORNDJMGOFIMPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743062
• PubChem SID: 162099977
• PubChem CID: 42281597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74567467
• LogD (pH = 7.4): 0.7460725
• Log P: 0.74607754
• Molar Refractivity: 65.2149 cm^3
• Polarizability: 23.21968 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.14553

Product Information

• Purity: 95+%