《Synthesis and Crystal Structure of Ethyl 5-Amino-1-[(5#39;-methyl-1#39;-t-butyl-4#39;-pyrazolyl)carbonyl]-3- methylthio-1H-pyrazole-4-carboxylate》.pdfVIP

24 卷1 期 结 构 化 学 JIEGOU HUAXUE Vol. 24, No. 1 2005. 1 Chinese J. Struct. Chem. 74~78 Synthesis and Crystal Structure of Ethyl 5-Amino-1-[(5´-methyl-1´- t-butyl-4´-pyrazolyl)carbonyl]-3- methylthio-1H-pyrazole-4-carboxylate LI Minga, b WEN Li-Ronga,c ZHAO Gui-Longa WANG Xiaoa YANG Hua-Zhengb a (College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China) b (State Key Laboratory of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China) c (State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, China) ABSTRACT The title compound, ethyl 5-amino-1-[(5´-methyl-1´-t-butyl-4´-pyrazolyl)carbonyl] - 3-methylthio-1H-pyrazole-4-carboxylate 5, has been synthesized by the treatment of 4 with ethyl 2-cyano-3,3-dimethylthioacrylate, and its crystal structure was determined by X-ray diffraction method. The crystal belongs to monoclinic, space group P2 /c with a = 12.194(4), b = 12.909(4), 1 3 3 c = 11.607(4) Å, b = 90.183(5), V = 1827.2(10) Å , Mr = 365.45, Z = 4, Dc = 1.328 g/cm , m = 0.203 mm 1, F(000) = 776, R = 0.0586 and wR = 0.1558. Preliminary bioassays indicated that the title compound s