4-chloro-1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283658
• Molecular Formular: C7H6ClF3N2O3
• Molecular Mass: 258.5823496
• Monoisotopic Mass: 258.0019044
• SMILES: c1(c(cn(n1)COCC(F)(F)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nn(cc1Cl)COCC(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2O3/c8-4-1-13(12-5(4)6(14)15)3-16-2-7(9,10)11/h1H,2-3H2,(H,14,15)
• InChIKey: CROGJKAWZSUREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-[(2,2,2-trifluoroethoxy)methyl]pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09701735
• PubChem SID: 180669189
• PubChem CID: 25247769

CALCULATED PROPERTIES

• Acid pKa: 3.0331156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36561024
• LogD (pH = 7.4): -1.4037368
• Log P: 2.0668054
• Molar Refractivity: 57.9535 cm^3
• Polarizability: 17.625288 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.894

Product Information

• Purity: 95%