1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 272144
• Molecular Formular: C11H6ClF3N2O3
• Molecular Mass: 306.6251496
• Monoisotopic Mass: 306.0019044
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H6ClF3N2O3/c12-5-1-2-7(6(3-5)11(13,14)15)17-4-8(18)9(16-17)10(19)20/h1-4,18H,(H,19,20)
• InChIKey: BJEKZIZTGMIXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxypyrazole-3-carboxylic acid
• Synonyms: 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13650992
• PubChem SID: 164328054
• PubChem CID: 43318313

CALCULATED PROPERTIES

• Acid pKa: 2.8423803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3269119
• LogD (pH = 7.4): 0.43944666
• Log P: 3.9308255
• Molar Refractivity: 64.0633 cm^3
• Polarizability: 23.687645 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.186

Product Information

• Purity: 95%