2-(4-fluorophenyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

• ChemBase ID: 240105
• Molecular Formular: C11H7FN4O
• Molecular Mass: 230.1978832
• Monoisotopic Mass: 230.06038908
• SMILES: c12n(nc(c1)c1ccc(cc1)F)cn[nH]c2=O
• Canonical SMILES: Fc1ccc(cc1)c1nn2c(c1)c(=O)[nH]nc2
• InChI: InChI=1S/C11H7FN4O/c12-8-3-1-7(2-4-8)9-5-10-11(17)14-13-6-16(10)15-9/h1-6H,(H,14,17)
• InChIKey: YNIOUVIQGWGEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• Synonyms: 2-(4-fluorophenyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Database IDs

• MDL Number: MFCD07657685
• PubChem SID: 164296015
• PubChem CID: 5304820

CALCULATED PROPERTIES

• Acid pKa: 10.979422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0059918
• LogD (pH = 7.4): 1.0058917
• Log P: 1.005993
• Molar Refractivity: 69.5337 cm^3
• Polarizability: 22.445778 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%