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

• ChemBase ID: 96781
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: N1=C(C(F)(F)F)CC(=O)N1C
• Canonical SMILES: CN1N=C(CC1=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3
• InChIKey: SYHYFYSGUQRNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
• Synonyms: 1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one; 4,5-Dihydro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one; 1-Methyl-3-(trifluoromethyl)-2-pyrazolin-5-one; 2,4-Dihydro-2-methyl-5-(trifluoromethyl)-3H-pyrazol-3-one 97%; 2,4-Dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one; 1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one; 1-甲基-3-三氟甲基-2-吡唑烷酮

Database IDs

• CAS Number: 1481-02-3
• EC Number: 000-000-0
• MDL Number: MFCD00051654
• Beilstein Number: 5811070
• PubChem SID: 162083429
• PubChem CID: 518566

CALCULATED PROPERTIES

• Acid pKa: 6.2608395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93165755
• LogD (pH = 7.4): -0.1646226
• Log P: 1.0010709
• Molar Refractivity: 30.7251 cm^3
• Polarizability: 10.941299 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C; 178-180°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 96%; 97%