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

• ChemBase ID: 275484
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: C1(=NN(C(=O)C1)CC)C(F)(F)F
• Canonical SMILES: CCN1N=C(CC1=O)C(F)(F)F
• InChI: InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3
• InChIKey: NESMTDYSHSBSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026378
• PubChem SID: 164331394
• PubChem CID: 51064035

CALCULATED PROPERTIES

• Acid pKa: 6.248107
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2865614
• LogD (pH = 7.4): 0.18041833
• Log P: 1.3578788
• Molar Refractivity: 35.4737 cm^3
• Polarizability: 12.68387 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%