New bipyrazolic compounds: Synthesis, characterization, antibacterial activity and computational studies

The synthesis and characterization of new functionalized bipyrazolic compounds namely 1,6-Bis(3′-ethoxycarbonyl-5′-methyl-l '-pyrazolyl) hexane (2), 1,6-Bis(3′-hydroxymethyl-5′-methyl-l '-pyrazolyl) hexane (3) and 1,6- Bis(3′-carboxyl-5′-methyl-l '-pyrazolyl) hexane (4) were reported. The antibacterial activity against two Gram positive and two Gram negative bacteria was also investigated. Quantum calculations using DFT method have been performed to determine the structure activity relationship (SAR). The molecular electrostatic potential surface (MEPS) evidenced the favorable effect of the presence of an electrophilic site in enhancing the antibacterial activity of such compounds.