1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 267047
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(c(cnn1CC)C(=O)O)C(F)(F)F
• Canonical SMILES: CCn1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H7F3N2O2/c1-2-12-5(7(8,9)10)4(3-11-12)6(13)14/h3H,2H2,1H3,(H,13,14)
• InChIKey: ZRJYUDXJXUVNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14619942
• PubChem SID: 164322957
• PubChem CID: 47002914

CALCULATED PROPERTIES

• Acid pKa: 3.3002486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9717956
• LogD (pH = 7.4): -2.2132604
• Log P: 1.2133464
• Molar Refractivity: 52.8174 cm^3
• Polarizability: 14.677538 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%