6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115534
• Molecular Formular: C15H12FN7O
• Molecular Mass: 325.3004832
• Monoisotopic Mass: 325.10873626
• SMILES: c12nc(n3c(cc(n3)C)N)[nH]c(=O)c1cnn2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1nc([nH]c2=O)n1nc(cc1N)C
• InChI: InChI=1S/C15H12FN7O/c1-8-6-12(17)23(21-8)15-19-13-11(14(24)20-15)7-18-22(13)10-4-2-9(16)3-5-10/h2-7H,17H2,1H3,(H,19,20,24)
• InChIKey: YEFWKRKMKKVJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(5-amino-3-methylpyrazol-1-yl)-1-(4-fluorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986616
• PubChem SID: 162101401
• PubChem CID: 33677660

CALCULATED PROPERTIES

• Acid pKa: 9.232394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82859343
• LogD (pH = 7.4): 0.82880694
• Log P: 0.8345022
• Molar Refractivity: 97.6079 cm^3
• Polarizability: 31.106674 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.30159

Product Information

• Purity: 95+%