1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 28568
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(nn(CC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)CC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c7-6(8,9)3-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: OJXAMYQOVDVCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,2,2-Trifluoroethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08556202
• PubChem SID: 160991875
• PubChem CID: 16490806

CALCULATED PROPERTIES

• Acid pKa: 3.1711302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90551513
• LogD (pH = 7.4): -2.0508876
• Log P: 1.3996353
• Molar Refractivity: 47.2957 cm^3
• Polarizability: 12.9455595 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%