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

• ChemBase ID: 231907
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1(nc(c(c1C)C(=O)O)C)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: QSWSBGHWRLNFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-Chloro-benzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04610250
• PubChem SID: 164287817
• PubChem CID: 2451344

CALCULATED PROPERTIES

• Acid pKa: 1.9724731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27983582
• LogD (pH = 7.4): -0.7529969
• Log P: 2.1945744
• Molar Refractivity: 81.3762 cm^3
• Polarizability: 26.257318 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.821

Product Information

• Purity: 95%