2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 235568
• Molecular Formular: C6H5F3N2O3
• Molecular Mass: 210.1107096
• Monoisotopic Mass: 210.02522669
• SMILES: C1(=NN(C(=O)C1)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CN1N=C(CC1=O)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O3/c7-6(8,9)3-1-4(12)11(10-3)2-5(13)14/h1-2H2,(H,13,14)
• InChIKey: WNTKZYSMPROLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]acetic acid
• Synonyms: 2-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD18307192
• PubChem SID: 164291478
• PubChem CID: 63277282

CALCULATED PROPERTIES

• Acid pKa: 3.1791437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8880488
• LogD (pH = 7.4): -4.143029
• Log P: 0.47905412
• Molar Refractivity: 36.8097 cm^3
• Polarizability: 13.5540085 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.0050

Product Information

• Purity: 95%