5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282948
• Molecular Formular: C8H6ClF5N2O2
• Molecular Mass: 292.590456
• Monoisotopic Mass: 292.00379622
• SMILES: c1(c(nn(c1C(F)(Cl)F)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C(Cl)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6ClF5N2O2/c1-2-16-5(7(9,10)11)3(6(17)18)4(15-16)8(12,13)14/h2H2,1H3,(H,17,18)
• InChIKey: ULTDOFCTOQHSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 5-(chlorodifluoromethyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22392261
• PubChem SID: 180668479
• PubChem CID: 73994611

CALCULATED PROPERTIES

• Acid pKa: 3.190406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39739496
• LogD (pH = 7.4): -0.76339024
• Log P: 2.6837318
• Molar Refractivity: 63.2539 cm^3
• Polarizability: 18.435274 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%