5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 232504
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1(c(c(c(n1)C)C(=O)O)Cl)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C12H10Cl2N2O2/c1-7-10(12(17)18)11(14)16(15-7)6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: JFXMBXPVJHNYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04624245
• PubChem SID: 164288414
• PubChem CID: 2400451

CALCULATED PROPERTIES

• Acid pKa: 3.1456487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4575499
• LogD (pH = 7.4): -0.62524587
• Log P: 2.6644566
• Molar Refractivity: 81.0324 cm^3
• Polarizability: 26.489319 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%