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

• ChemBase ID: 9577
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: C1(C(=O)N(N=C1C)c1ccccc1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: VXIIAPOORVGKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-4-(trifluoroacetyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-2-phenyl-4-(trifluoroacetyl)-4H-pyrazol-3-one
• Synonyms: 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone; 5-Hydroxy-3-methyl-1-phenyl-4-trifluoroacetylpyrazole; 3-Methyl-1-phenyl-4-trifluoroacetyl-2-pyrazolin-5-one; 5-羟基-3-甲基-1-苯基-4-三氟乙酰吡唑; 4-三氟乙酰-3-甲基-1-苯基-5-吡唑啉酮

Database IDs

• CAS Number: 1691-93-6
• MDL Number: MFCD00143378
• Beilstein Number: 5969762
• PubChem SID: 24885709; 160972884
• PubChem CID: 608414

CALCULATED PROPERTIES

• Acid pKa: 13.716741
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7233336
• LogD (pH = 7.4): 2.7233334
• Log P: 2.7233336
• Molar Refractivity: 60.3455 cm^3
• Polarizability: 22.10195 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143°C; 145-148 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (T)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C12H9F3N2O2