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Methyl 3-[3-(ethoxy-carbon-yl)thio-ureido]-1H-pyrazole-5-carboxyl-ate.

ABSTRACT: The title compound, C(9)H(12)N(4)O(4)S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxyl-ate with ethyl isothio-cyanato-carbonate. All non-H atoms of the mol-ecule are planar, the mean deviation from the least squares plane being 0.048?Å. The intra-molecular N-H?O bond involving the NH-group, which links the thio-urea and pyrazole fragments, closes a six-membered pseudo-heterocyclic ring, and two more hydrogen bonds (N-H?O with the participation of the pyrazole NH group and N-H?S involving the second thio-urea NH group) link the mol-ecules into infinite chains running along [10].

SUBMITTER: Huang B 

PROVIDER: S-EPMC2969634 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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Methyl 3-[3-(ethoxy-carbon-yl)thio-ureido]-1H-pyrazole-5-carboxyl-ate.

Huang Buwen B   Kung Pei-Pei PP   Rheingold Arnold L AL   Dipasquale Antonio A   Yanovsky Alex A  

Acta crystallographica. Section E, Structure reports online 20090514 Pt 6

The title compound, C(9)H(12)N(4)O(4)S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxyl-ate with ethyl isothio-cyanato-carbonate. All non-H atoms of the mol-ecule are planar, the mean deviation from the least squares plane being 0.048 Å. The intra-molecular N-H⋯O bond involving the NH-group, which links the thio-urea and pyrazole fragments, closes a six-membered pseudo-heterocyclic ring, and two more hydrogen bonds (N-H⋯O with the participation of the pyrazo  ...[more]

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