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

• ChemBase ID: 279513
• Molecular Formular: C4H4F2N2O
• Molecular Mass: 134.0841664
• Monoisotopic Mass: 134.0291692
• SMILES: C1(=NNC(=O)C1)C(F)F
• Canonical SMILES: FC(C1=NNC(=O)C1)F
• InChI: InChI=1S/C4H4F2N2O/c5-4(6)2-1-3(9)8-7-2/h4H,1H2,(H,8,9)
• InChIKey: BRTDWFLTRQNDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17240584
• PubChem SID: 164335423
• PubChem CID: 13356429

CALCULATED PROPERTIES

• Acid pKa: 8.557504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05936008
• LogD (pH = 7.4): 0.030548617
• Log P: 0.059740078
• Molar Refractivity: 24.957 cm^3
• Polarizability: 9.184324 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%