Synthesis for new pyrazolin derivatives, which oriented for coordination with Cr(III) ion then all new synthesizes were characterized with reliable techniques. Octahedral geometry was the only form suggested from bi-negative tetra-dentate mode of bonding within bi-nuclear complexes. Such offering is based on analytical and spectral tools (IR, UV–Vis and MS). TGA confirms and discriminates water molecules profiles with relative to coordination sphere. Practical and computational XRD patterns appeared having high extent of similarity attributing to nano-crystalline particulate sizes. Hirshfeld surface properties and the efficiency of molecular-contact in crystal-packing, were obtained upon Crystal explorer 3.1 software beside VESTA package. Some physical indices were estimated based on frontier energy gaps over optimized structures upon Gauss-view software. Computational simulation approach was implemented to monitor changes on cancer cell proteins after treatment by new Cr(III) complexes, for assessment. Promising antitumor activity might be expected for Cr(III)-L⁴, Cr(III)-L³ and Cr(III)-L² complexes, based on exported interaction parameters. It is worthy to note that, in-vitro assay reflects an excellent cytotoxicity recorded for such three complexes, in excellent harmony with simulation suggestions.

合成新的吡唑啉衍生物，其取向与Cr（III）离子配合，然后使用可靠的技术对所有新的合成物进行表征。八面体的几何形状是双核复合物中双负四齿键合模式提出的唯一形式。此类产品基于分析和光谱工具（IR，UV-Vis和MS）。TGA确认并区分了相对于配位球的水分子轮廓。实际的和计算的XRD图谱似乎具有高度相似性，归因于纳米晶体颗粒尺寸。赫斯特菲尔德的表面性质和分子在包装晶体时的效率是通过VESTA软件包旁边的Crystal Explorer 3.1软件获得的。一些物理指标是根据高斯视图软件上优化结构的前沿能隙估算的。实施了计算机模拟方法，以监测新的Cr（III）配合物处理后癌细胞蛋白质的变化，以进行评估。Cr（III）-L有望具有良好的抗肿瘤活性⁴，基于输出的相互作用参数，Cr（III）-L ³和Cr（III）-L ²配合物。值得一提的是，体外试验反映了对这三种复合物的优异细胞毒性，与模拟建议非常吻合。