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

• ChemBase ID: 9243
• Molecular Formular: C4H3F3N2O
• Molecular Mass: 152.0746296
• Monoisotopic Mass: 152.01974739
• SMILES: C1(=NNC(=O)C1)C(F)(F)F
• Canonical SMILES: FC(C1=NNC(=O)C1)(F)F
• InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)
• InChIKey: PMTWALQJNWEDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-(trifluoromethyl)-2,4-dihydropyrazol-3-one
• Synonyms: 3-(Trifluoromethyl)-2-pyrazolin-5-one 97%; 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one; 3-(Trifluoromethyl)-2-pyrazolin-5-one

Database IDs

• CAS Number: 401-73-0
• MDL Number: MFCD00052748
• PubChem SID: 160972550
• PubChem CID: 459434

CALCULATED PROPERTIES

• Acid pKa: 6.327005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71714187
• LogD (pH = 7.4): -0.3274884
• Log P: 0.7773948
• Molar Refractivity: 25.8284 cm^3
• Polarizability: 9.220722 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%