Design and synthesis of 5-(5-nitrothiophen-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazole derivatives with improved solubility and potential antituberculosis activity.

We report the design-synthesis of several nitrothiophene containing molecules as antituberculosis agents. The molecules were designed on the basis of previously reported nitrofuran molecules in our laboratory, and the α,β-unsaturated linker was modified to cyclized linker in order to overcome the challenge of low solubility and possible toxicity. The stereo-electronic properties such as HOMO, LUMO, and HOMO-LUMO gap along with other properties such as aqueous solvation energies and QPLogS values were studied.