3-(2,4-dichlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114082
• Molecular Formular: C11H8Cl2N2O2
• Molecular Mass: 271.09942
• Monoisotopic Mass: 269.99628287
• SMILES: c1(cc(nn1C)c1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H8Cl2N2O2/c1-15-10(11(16)17)5-9(14-15)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H,16,17)
• InChIKey: HADPRTBSIZWBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(2,4-dichlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12213245
• PubChem SID: 162100199
• PubChem CID: 15116074

CALCULATED PROPERTIES

• Acid pKa: 3.2744129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.00972
• LogD (pH = 7.4): -0.21218106
• Log P: 3.2198548
• Molar Refractivity: 76.4689 cm^3
• Polarizability: 25.983812 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.698

Product Information

• Purity: 95+%