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

• ChemBase ID: 247502
• Molecular Formular: C11H8Cl2N2O2
• Molecular Mass: 271.09942
• Monoisotopic Mass: 269.99628287
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H8Cl2N2O2/c1-6-4-10(11(16)17)14-15(6)7-2-3-8(12)9(13)5-7/h2-5H,1H3,(H,16,17)
• InChIKey: GYHJSMVXSOHEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443789
• PubChem SID: 164303412
• PubChem CID: 22831892

CALCULATED PROPERTIES

• Acid pKa: 3.1681924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2018334
• LogD (pH = 7.4): 0.059065368
• Log P: 3.5101483
• Molar Refractivity: 66.0632 cm^3
• Polarizability: 25.347063 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%