In this study, title compounds 1-(cyclopropylsulfonyl)-4-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (A) and N,N-dimethyl-4-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-sulfonamide (B) were synthesized by a one-step reaction, and their structures were determined using FT-IR, ¹H NMR, ¹³C NMR spectra, MS and X-ray single crystal diffraction, and the crystallography and conformational analysis were performed. The optimal structure and front-line orbital energies of compounds A and B were determined using density functional theory (DFT) in the B3LYP/6-311+G(2d, p) mode. In addition, we compared and analyzed the spectral data (¹³C NMR, ¹H NMR, and UV-visible) by DFT and TD-DFT calculations, and studied the molecular electrostatic potential, frontier molecular orbital, vibration analysis, and Hirshfeld surface analysis of the title compounds. Finally, the proliferative effects of compounds A and B were evaluated.

在本研究中，标题化合物 1-(环丙基磺酰基)-4-(4,4,5,5-四甲基-1,3,2-二氧硼杂硼烷-2-基)-1 H-吡唑 ( A ) 和N,N -通过一步反应合成了二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼杂环戊二烯-2-基)-1H-吡唑-1-磺酰胺( B )，其利用FT-IR、 ¹ H NMR、¹³ C NMR谱、MS和X射线单晶衍射确定了结构，并进行了晶体学和构象分析。使用密度泛函理论（DFT）在B3LYP/6-311+G(2d, p)模式下确定了化合物A和B的最佳结构和前线轨道能量。此外，我们通过DFT和TD-DFT计算对光谱数据（ 13 C ^NMR、¹ H NMR和UV-visible）进行了比较和分析，并研究了分子静电势、前沿分子轨道、振动分析和Hirshfeld表面分析标题化合物。最后，评价了化合物A和B的增殖作用。