5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 66406
• Molecular Formular: C10H5Cl2FN2O2
• Molecular Mass: 275.0633032
• Monoisotopic Mass: 273.97121099
• SMILES: [nH]1nc(cc1c1c(cc(c(c1)F)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C10H5Cl2FN2O2/c11-5-2-6(12)7(13)1-4(5)8-3-9(10(16)17)15-14-8/h1-3H,(H,14,15)(H,16,17)
• InChIKey: XKJNJZXFNFHRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2,4-Dichloro-5-fluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1119299-75-0
• MDL Number: MFCD05864802
• PubChem SID: 162032144
• PubChem CID: 24178129

CALCULATED PROPERTIES

• Acid pKa: 3.1654866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9284088
• LogD (pH = 7.4): -0.21254833
• Log P: 3.2388809
• Molar Refractivity: 61.4693 cm^3
• Polarizability: 24.02535 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%