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

• ChemBase ID: 40535
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,17,18)
• InChIKey: ZCTOHBFEFKORRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(3,4-Dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 477710-54-6
• MDL Number: MFCD02102423
• PubChem SID: 162045298
• PubChem CID: 1491384

CALCULATED PROPERTIES

• Acid pKa: 3.2203128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81219625
• LogD (pH = 7.4): -0.21628498
• Log P: 2.8360791
• Molar Refractivity: 71.0267 cm^3
• Polarizability: 27.092955 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%