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C30H28Cl2N6O4, monoclinic, P21/n (no. 14), a = 15.812(5) Å, b = 8.820(3) Å, c = 22.615(7) Å, β = 109.814(10)°, V = 2967.2(16) Å3, Z = 8, Rgt(F) = 0.0489, wRref(F2) = 0.1302, T = 296(2) K.

C26H20Cl2N6O4, orthorhombic, Pbca (no. 61), a = 7.7316(6) Å, b = 24.8021(19) Å, c = 26.074(2) Å, V = 4999.9(7) Å3, Z = 8, R gt(F) = 0.0674, wR ref(F 2) = 0.1625, T = 296(2) K.

C13H12ClN3, orthorhombic, Fdd2 (no. 43), a = 28.7760(11) Å, b = 41.7393(17) Å, c = 8.5929(3) Å, V = 10,320.8(7) Å3, Z = 32, Rgt(F) = 0.0477, wRref(F2) = 0.0976, T = 296 K.

C13H9Cl2N3O2, monoclinic, P21/n (no. 14), a = 7.918(2) Å, b = 12.766(3) Å, c = 13.767(4) Å, β = 103.413(9)°, V = 1353.6(6) Å3, Z = 4, Rgt (F) = 0.0382, wRref (F 2) = 0.1019, T = 296(2) K.

C12H9ClFN3, monoclinic, C2/c (no. 15), a = 24.713(13) Å, b = 15.459(13) Å, c = 17.507(12) Å, β = 17.515(11)°, V = 4742(6) Å3, Z = 16, Rgt(F) = 0.0530, wRref(F2) = 0.1161, T = 113(2) K.

C12H9ClFN3, monoclinic, P21/n (no. 14), a = 10.120(4) Å, b = 13.823(6) Å, c = 16.480(7) Å, β = 91.744(8)°, V = 2304.4(17) Å3, Z = 8, R gt(F) = 0.0402, wR ref (F 2) = 0.0932, T = 113.15 K.

C15H11N5S, orthorhombic, Pbca (no. 61), a = 9.7864(2) Å, b = 15.5709(3) Å, c = 18.7774(4) Å, V = 2861.36(10) Å3, Z = 8, Rgt(F) = 0.0485, wRref(F2) = 0.1390, T = 296.15 K.

Two pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

C12H15N3O2, monoclinic, P21/c, a = 10.480(3) Å, b = 14.608(4) Å, c = 8.3398(17) Å, β = 106.753(18)°, V = 1222.6(5) Å3, Z = 4, Rgt(F) = 0.0700, wRref(F2) = 0.1896, T = 296(2) K.

Abstract Background Culex is an important mosquito as vectors for the transmission of serious diseases, such as filariasis, West Nile virus, dengue, yellow fever, chikungunya and other encephalitides. Nearly one billion people in the developing countries are at risk. In order to discover new bioactive molecules and pesticides acting on mosquito, we designed active amide structure and synthesized a series of novel diamide derivatives. Results A series of novel diamide derivatives were designed and synthesized. Their structures were characterized by 1 H NMR, FTIR and HRMS. The single crystal structure of compound 6n was determined to further elucidate the structure. Biological activities of these compounds were tested. Most of them exhibited higher mosquito larvicidal activity. Especially compound 6r displayed relatively good activity to reach 70% at 2 μg/mL. Conclusion A practical synthetic route to amide derivatives by the reaction of amide with another acid is presented. This study suggests that the diamide derivatives exhibited good effective against mosquito.

Succinate dehydrogenase inhibitor (SDHI) is an important fungicide to control grain diseases. For this reason, a series of novel pyrazole‐4‐carboxamide derivatives with an N‐methoxy group were designed and synthesized. All the target compounds were characterized by 1H NMR, 13C NMR, and HRMS. The compound 3c was further confirmed by X‐ray diffraction, which crystallized in the triclinic system, space group P‐1, Z = 2. The fungicidal activity results indicated that most of these compounds possessed good activity against Sclerotinia sclerotiorum at 50 ppm. Especially, compound 3h exhibited the best activity with the EC50 is 7.80 μg/mL, which is comparable with the positive control bixafen (EC50 = 6.70 μg/mL). Furthermore, the physicochemical properties, molecular docking simulation, ADMET analyses, DFT of compounds 3h, 3k and two commercial SDHIs, isoflucypram and pydiflumetofen, were investigated in this study. [ABSTRACT FROM AUTHOR]

A series of new 5-(trifluoromethyl)-benzo[d]imidazole linked N-phenylamide compounds was designed and synthesized using 1-chloro-2-nitro-4-(trifluoromethyl)benzene as raw material via five steps. Their structures were confirmed by 1H NMR, 13C NMR and HRMS. The bioassay results indicated that some of them exhibited moderate insecticidal activity (>50% inhibition) against Mythimna separata and Nilaparvata lugens at 500 μg/mL. [ABSTRACT FROM AUTHOR]

Three quinoline carbonothioate compounds were synthesized using o-fluoroaniline and ethyl 2-methylacetoacetate as starting materials via multi-steps. The structures of three compounds were confirmed using 1H NMR and HRMS. The structure of O-ethyl S-(8-fluoro-2,3-dimethylquinolin-4-yl) carbonothioate (3a) was further determined through X-ray single-crystal diffraction. Single-crystal X-ray diffraction analysis indicated that compound 3a crystallizes in the monoclinic space group C2/c, with unit cell parameters: a = 14.3284(6) Å, b = 19.2857(8) Å, c = 10.3990(5) Å, β = 108.1220(10)°, V = 2731.0(2) Å3. In addition, the physicochemical properties of compound 3a were calculated and discussed using molecular electrostatic potential, frontier molecular orbital and Hirshfeld surface analysis. The antifungal activity of the three compounds was evaluated at 50 μg/mL, with compound 3b exhibiting good activity (75.8%) against R. solani. [ABSTRACT FROM AUTHOR]