5-chloro-1-(2-fluorophenyl)-3-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283122
• Molecular Formular: C13H12ClFN2O2
• Molecular Mass: 282.6979832
• Monoisotopic Mass: 282.05713353
• SMILES: n1(c(c(c(n1)CCC)C(=O)O)Cl)c1c(F)cccc1
• Canonical SMILES: CCCc1nn(c(c1C(=O)O)Cl)c1ccccc1F
• InChI: InChI=1S/C13H12ClFN2O2/c1-2-5-9-11(13(18)19)12(14)17(16-9)10-7-4-3-6-8(10)15/h3-4,6-7H,2,5H2,1H3,(H,18,19)
• InChIKey: OYMTVEUCUJWAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(2-fluorophenyl)-3-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-(2-fluorophenyl)-3-propylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(2-fluorophenyl)-3-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12739384
• PubChem SID: 180668653
• PubChem CID: 43328283

CALCULATED PROPERTIES

• Acid pKa: 3.1002474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0658854
• LogD (pH = 7.4): -0.009376585
• Log P: 3.4548793
• Molar Refractivity: 70.5176 cm^3
• Polarizability: 26.857786 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%