1-(4-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 96828
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: N1(c2ccc(cc2)Cl)N=C(CC1=O)C(F)(F)F
• Canonical SMILES: FC(C1=NN(C(=O)C1)c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-6-1-3-7(4-2-6)16-9(17)5-8(15-16)10(12,13)14/h1-4H,5H2
• InChIKey: VYCNIYYTYDWCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
• Synonyms: 1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one

Database IDs

• MDL Number: MFCD00269533
• PubChem SID: 162083474
• PubChem CID: 2736649

CALCULATED PROPERTIES

• Acid pKa: 6.8620224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.244615
• LogD (pH = 7.4): 2.615571
• Log P: 3.263074
• Molar Refractivity: 55.3075 cm^3
• Polarizability: 20.31152 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant