{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Asma"],"funding":["University Grants Commission"],"pagination":["1783-1789"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6281123"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["74(Pt 12)"],"pubmed_abstract":["Four 1-aryl-1H-pyrazole-3,4-di-carboxyl-ate derivatives, one acid, two esters and a dicarbohydrazide have been synthesized starting from 3-aryl sydnones, and structurally characterized. There is an intra-molecular O-H⋯O hydrogen bond in 1-phenyl-1H-pyrazole-3,4-di-carb-oxy-lic acid, C11H8N2O4, (I), and the mol-ecules are linked into a three-dimensional framework structure by a combination of O-H⋯O, O-H⋯N, C-H⋯O and C-H⋯π(arene) hydrogen bonds. In each of the two esters dimethyl 1-phenyl-1H-pyrazole-3,4-di-carboxyl-ate, C13H12N2O4, (II), and dimethyl 1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-carboxyl-ate, C14H14N2O4, (III), C-H⋯O hydrogen bonds lead to the formation of cyclic centrosymmetric dimers: in (III), one of the meth-oxy-carbonyl groups is disordered over two sets of atomic sites having occupancies 0.71 (2) and 0.29 (2). An intra-molecular N-H⋯O hydrogen bond is present in the structure of 1-(4-meth-oxy-phen-yl)-1H-pyrazole-3,4-dicarbohydrazide, C12H14N6O3, (IV), and the mol-ecules are linked into a three-dimensional framework structure by a combination of N-H⋯O, N-H⋯N, N-H⋯π(arene) and C-H⋯O hydrogen bonds. Comparisons are made with the structures of a number of related compounds."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pubmed_title":["Four 1-aryl-1H-pyrazole-3,4-di-carboxyl-ate derivatives: synthesis, mol-ecular conformation and hydrogen bonding."],"pmcid":["PMC6281123"],"funding_grant_id":["UGC-MANF-SRF Fellowship","UGC-BSR Faculty Fellowship"],"pubmed_authors":["Rathore RS","Yathirajan HS","Asma","Kalluraya B","Glidewell C"],"additional_accession":[]},"is_claimable":false,"name":"Four 1-aryl-1H-pyrazole-3,4-di-carboxyl-ate derivatives: synthesis, mol-ecular conformation and hydrogen bonding.","description":"Four 1-aryl-1H-pyrazole-3,4-di-carboxyl-ate derivatives, one acid, two esters and a dicarbohydrazide have been synthesized starting from 3-aryl sydnones, and structurally characterized. There is an intra-molecular O-H⋯O hydrogen bond in 1-phenyl-1H-pyrazole-3,4-di-carb-oxy-lic acid, C11H8N2O4, (I), and the mol-ecules are linked into a three-dimensional framework structure by a combination of O-H⋯O, O-H⋯N, C-H⋯O and C-H⋯π(arene) hydrogen bonds. In each of the two esters dimethyl 1-phenyl-1H-pyrazole-3,4-di-carboxyl-ate, C13H12N2O4, (II), and dimethyl 1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-carboxyl-ate, C14H14N2O4, (III), C-H⋯O hydrogen bonds lead to the formation of cyclic centrosymmetric dimers: in (III), one of the meth-oxy-carbonyl groups is disordered over two sets of atomic sites having occupancies 0.71 (2) and 0.29 (2). An intra-molecular N-H⋯O hydrogen bond is present in the structure of 1-(4-meth-oxy-phen-yl)-1H-pyrazole-3,4-dicarbohydrazide, C12H14N6O3, (IV), and the mol-ecules are linked into a three-dimensional framework structure by a combination of N-H⋯O, N-H⋯N, N-H⋯π(arene) and C-H⋯O hydrogen bonds. Comparisons are made with the structures of a number of related compounds.","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Dec","modification":"2025-04-05T00:31:49.848Z","creation":"2019-03-27T00:13:26Z"},"accession":"S-EPMC6281123","cross_references":{"pubmed":["30574374"],"doi":["10.1107/S2056989018015864"]}}