论文信息 - Methyl 5-phenyl-1 H -pyrazole-3-carboxylate

Methyl 5-phenyl-1 H -pyrazole-3-carboxylate

The title compound, C11H10N2O2, was prepared by the esterfication of 5-phenyl-1H-pyrazole-3-carboxylic acid with methanol. The phenyl ring is rotated out of the pyrazole plane, forming a dihedral angle of 6.4 (1)°. The crystal structure is stabilized by intermolecular aromatic π–π interactions [with a centroid–centroid distance of 3.862 (3) A between the pyrazole ring and the benzene ring of a neighboring molecule], and by three different types of hydrogen bond (N—H...N, N—H...O and C—H...O).

[1] P. Roussel,et al. Thermal evolution and crystal structures of the 3,5-pyrazole dicarboxylic acid (hydrated form and anhydrous); ligations with nickel II and barium II , 2006 .

[2] J. Elguero,et al. PACKING MODES IN EIGHT 3-ETHOXYCARBONYLPYRAZOLE DERIVATIVES. INFLUENCE OF THE SUBSTITUENTS ON THE CRYSTAL STRUCTURE AND ANNULAR TAUTOMERISM , 1999 .

[3] Maofa Ge,et al. Two new scorpionates vanadium haloperoxidases model complexes: synthesis and structure of VO(O2)(pzH)(HB(pz)3) and VO(O2)(pzH)(B(pz)4) (pzH = pyrazole(C3H4N2)). , 2007, Journal of inorganic biochemistry.