5-(trifluoromethyl)-3H-pyrazol-3-one

• ChemBase ID: 294357
• Molecular Formular: C4HF3N2O
• Molecular Mass: 150.0587496
• Monoisotopic Mass: 150.00409732
• SMILES: FC(F)(F)C1=CC(=O)N=N1
• Canonical SMILES: FC(C1=CC(=O)N=N1)(F)F
• InChI: InChI=1S/C4HF3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H
• InChIKey: JALMTKIWOHXEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-3H-pyrazol-3-one
• IUPAC Traditional name: 5-(trifluoromethyl)pyrazol-3-one
• Synonyms: 3-(Trifluoromethyl)-1H-pyrazol-5(4H)-one

Database IDs

• CAS Number: 401-73-0
• MDL Number: MFCD00052748
• PubChem SID: 180679888
• PubChem CID: 20464896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3330585
• LogD (pH = 7.4): 0.3330585
• Log P: 0.3330585
• Molar Refractivity: 26.1473 cm^3
• Polarizability: 8.8342705 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%