5-chloro-1-(3-chloro-4-methylphenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 236177
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: c1(n(nc(c1C(=O)O)C)c1cc(c(cc1)C)Cl)Cl
• Canonical SMILES: OC(=O)c1c(C)nn(c1Cl)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H10Cl2N2O2/c1-6-3-4-8(5-9(6)13)16-11(14)10(12(17)18)7(2)15-16/h3-5H,1-2H3,(H,17,18)
• InChIKey: UQFLLZBUDAWYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11540962
• PubChem SID: 164292087
• PubChem CID: 43145649

CALCULATED PROPERTIES

• Acid pKa: 3.111602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.898617
• LogD (pH = 7.4): -0.17924753
• Log P: 3.2845387
• Molar Refractivity: 70.9193 cm^3
• Polarizability: 27.12911 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%