1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 263278
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1(ncc(c1)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-7-1-2-9(8(12)3-7)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16)
• InChIKey: KTVDXAMDPPHMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11128116
• PubChem SID: 164319188
• PubChem CID: 28373120

CALCULATED PROPERTIES

• Acid pKa: 3.4156718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8497139
• LogD (pH = 7.4): -0.47482002
• Log P: 2.9247365
• Molar Refractivity: 61.2855 cm^3
• Polarizability: 23.577353 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%