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

• ChemBase ID: 252333
• Molecular Formular: C11H6ClF3N2O2
• Molecular Mass: 290.6257496
• Monoisotopic Mass: 290.00698978
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H6ClF3N2O2/c12-6-2-1-3-7(4-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
• InChIKey: FIZDWSPZPPDMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98534-82-8
• MDL Number: MFCD03934809
• PubChem SID: 164308243
• PubChem CID: 4255846

CALCULATED PROPERTIES

• Acid pKa: 3.2905352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92565244
• LogD (pH = 7.4): -0.30977687
• Log P: 3.1185415
• Molar Refractivity: 62.3319 cm^3
• Polarizability: 22.97421 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.217

Product Information

• Purity: 95%