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

• ChemBase ID: 254217
• Molecular Formular: C12H7F3N4O
• Molecular Mass: 280.2053896
• Monoisotopic Mass: 280.05719552
• SMILES: c12c(cnn1c1cc(C(F)(F)F)ccc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cnn2c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7F3N4O/c13-12(14,15)7-2-1-3-8(4-7)19-10-9(5-18-19)11(20)17-6-16-10/h1-6H,(H,16,17,20)
• InChIKey: ACCXPRCBLWJUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802114
• PubChem SID: 164310127
• PubChem CID: 17511951

CALCULATED PROPERTIES

• Acid pKa: 9.51678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7776628
• LogD (pH = 7.4): 1.7747718
• Log P: 1.7776998
• Molar Refractivity: 66.4881 cm^3
• Polarizability: 23.295746 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%