5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 233760
• Molecular Formular: C12H9Cl3N2O2
• Molecular Mass: 319.57106
• Monoisotopic Mass: 317.97296058
• SMILES: n1(c(c(c(n1)C)C(=O)O)Cl)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cn1nc(c(c1Cl)C(=O)O)C)Cl
• InChI: InChI=1S/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,18,19)
• InChIKey: WAXFXNZSSJFCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(2,6-dichlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD05263149
• PubChem SID: 164289670
• PubChem CID: 2113290

CALCULATED PROPERTIES

• Acid pKa: 3.1455872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.061589
• LogD (pH = 7.4): -0.021202091
• Log P: 3.2686296
• Molar Refractivity: 85.8372 cm^3
• Polarizability: 28.445066 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.706

Product Information

• Purity: 95%