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A series of novel strobilurin analogues ( 1a-1f ,  2a-2e ,  3a-3e ) containing arylpyrazole rings were synthesized and characterized by NMR spectroscopy. The structures of  1f ,  2b  and  3b  were also determined by single crystal X-ray diffraction analysis. These analogues were collected together with other twenty-eight similar compounds  4a-4f ,  5a-5h ,  6a-6h  and  7a-7f  from our previous studies, for  in vitro  bioassays and thorough structure-activity relationships (SARs) studies. Most compounds exhibited excellent-to-good fungicidal activity against  Rhizoctonia solani , especially  5c ,  7a ,  6c , and  3b  with 98.94%, 83.40%, 71.40% and 65.87% inhibition rates at 0.1 μg mL −1 , respectively, better than commercial pyraclostrobin. Comparative molecular field analysis (CoMFA) was employed to study three-dimensional quantitative structure-activity relationships (3D-QSARs). Density functional theory (DFT) calculation was also carried out to provide more information regarding SARs. The present work provided some hints for developing novel strobilurin fungicides.

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Synthesis, fungicidal activity, structure-activity relationships (SARs) and density functional theory (DFT) studies of novel strobilurin analogues containing arylpyrazole rings