CAS 957514-14-6

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-methylbenzoic acid

Description:

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-methylbenzoic acid, with the CAS number 957514-14-6, is an organic compound characterized by its pyrazole and benzoic acid moieties. This compound features a pyrazole ring substituted with two methyl groups at the 3 and 5 positions, which contributes to its hydrophobic characteristics and potential biological activity. The benzoic acid portion, specifically the 4-methyl substitution, enhances its solubility and reactivity. The presence of both the pyrazole and benzoic acid functional groups suggests potential applications in pharmaceuticals, particularly in drug design, due to their ability to interact with biological targets. The compound may exhibit various properties such as acidity, depending on the pH of the environment, and could participate in hydrogen bonding due to the carboxylic acid group. Its structural features may also influence its stability, solubility, and interaction with other molecules, making it a subject of interest in medicinal chemistry and material science.

Formula: C₁₃H₁₄N₂O₂

InChI: InChI=1S/C13H14N2O2/c1-8-4-5-11(13(16)17)7-12(8)15-10(3)6-9(2)14-15/h4-7H,1-3H3,(H,16,17)

InChI key: InChIKey=JKJCWJGBTJPKEQ-UHFFFAOYSA-N

SMILES: CC=1C(=CC(C(O)=O)=CC1)N2C(C)=CC(C)=N2

Synonyms:

• Benzoic acid, 3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methyl-
• 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-methylbenzoic acid