3-methyl-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 229107
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: N1(C(=O)CC(=N1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1=NN(C(=O)C1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-4,6H,5H2,1H3
• InChIKey: FLRFRVFQDVMRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
• Synonyms: 5-Methyl-2-(3-trifluoromethyl-phenyl)-2,4-dihydro-pyrazol-3-one

Database IDs

• CAS Number: 321-05-1
• MDL Number: MFCD00443909
• PubChem SID: 164285017
• PubChem CID: 223120

CALCULATED PROPERTIES

• Acid pKa: 13.444705
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4045491
• LogD (pH = 7.4): 2.4045486
• Log P: 2.4045491
• Molar Refractivity: 55.4662 cm^3
• Polarizability: 20.095556 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%