1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 267039
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: c1(c(cnn1C(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: CC(n1ncc(c1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15)
• InChIKey: CIPPUTFULIROLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609239
• PubChem SID: 164322949
• PubChem CID: 47002911

CALCULATED PROPERTIES

• Acid pKa: 3.2996352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5556405
• LogD (pH = 7.4): -1.7967788
• Log P: 1.6299213
• Molar Refractivity: 57.2362 cm^3
• Polarizability: 16.437052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%