1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28309
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(cc(nn1CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-2-12-4(6(13)14)3-5(11-12)7(8,9)10/h3H,2H2,1H3,(H,13,14)
• InChIKey: IWLWUGGGZQMPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-Ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04970205
• PubChem SID: 160991616
• PubChem CID: 7017777

CALCULATED PROPERTIES

• Acid pKa: 3.2592983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62226355
• LogD (pH = 7.4): -1.8352225
• Log P: 1.5991967
• Molar Refractivity: 52.4454 cm^3
• Polarizability: 14.679416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false