CAS 1258649-71-6

5-(1,1-Dimethylethyl) 1-phenyl-1H-pyrazole-3,5-dicarboxylate

Description:

5-(1,1-Dimethylethyl) 1-phenyl-1H-pyrazole-3,5-dicarboxylate is a chemical compound characterized by its pyrazole core, which is a five-membered ring containing two nitrogen atoms. This compound features a phenyl group and a tert-butyl substituent, contributing to its hydrophobic characteristics. The presence of two carboxylate ester groups at the 3 and 5 positions of the pyrazole ring enhances its reactivity and solubility in organic solvents. It is often studied for its potential applications in pharmaceuticals and agrochemicals due to its ability to interact with biological systems. The compound's structure suggests it may exhibit interesting biological activities, possibly acting as a ligand or a precursor in synthetic pathways. Its molecular interactions can be influenced by the steric effects of the tert-butyl group and the electronic properties of the phenyl ring. As with many organic compounds, safety and handling precautions should be observed, particularly regarding its stability and reactivity under various conditions.

Formula: C₁₅H₁₆N₂O₄

InChI: InChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,18,19)

InChI key: InChIKey=QREINCAOUANJDX-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)C=1N(N=C(C(O)=O)C1)C2=CC=CC=C2

Synonyms:

• 5-(1,1-Dimethylethyl) 1-phenyl-1H-pyrazole-3,5-dicarboxylate
• 1H-Pyrazole-3,5-dicarboxylic acid, 1-phenyl-, 5-(1,1-dimethylethyl) ester