data_T9Y # _chem_comp.id T9Y _chem_comp.name "ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-06-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 208.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T9Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5QYF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal T9Y C4 C1 C 0 1 Y N N 10.165 -1.847 -11.641 0.246 2.245 0.004 C4 T9Y 1 T9Y C5 C2 C 0 1 Y N N 10.622 0.198 -12.343 -1.245 0.562 0.002 C5 T9Y 2 T9Y C6 C3 C 0 1 N N N 10.800 1.673 -12.514 -1.877 -0.806 0.001 C6 T9Y 3 T9Y N1 N1 N 0 1 Y N N 10.790 -0.591 -13.386 -1.895 1.737 -0.005 N1 T9Y 4 T9Y F2 F1 F 0 1 N N N 11.851 2.146 -11.846 -1.473 -1.505 -1.142 F2 T9Y 5 T9Y F F2 F 0 1 N N N 10.982 2.005 -13.793 -1.473 -1.507 1.142 F T9Y 6 T9Y F1 F3 F 0 1 N N N 9.759 2.349 -12.065 -3.270 -0.677 0.001 F1 T9Y 7 T9Y N N2 N 0 1 Y N N 10.501 -1.835 -12.933 -0.949 2.768 -0.000 N T9Y 8 T9Y C3 C4 C 0 1 Y N N 10.228 -0.545 -11.202 0.108 0.839 0.002 C3 T9Y 9 T9Y C2 C5 C 0 1 N N N 9.911 -0.105 -9.821 1.202 -0.148 0.000 C2 T9Y 10 T9Y O1 O1 O 0 1 N N N 9.477 -0.832 -8.961 0.948 -1.336 -0.002 O1 T9Y 11 T9Y O O2 O 0 1 N N N 10.161 1.193 -9.635 2.484 0.268 0.001 O T9Y 12 T9Y C1 C6 C 0 1 N N N 9.887 1.729 -8.307 3.510 -0.759 -0.001 C1 T9Y 13 T9Y C C7 C 0 1 N N N 8.409 1.797 -8.135 4.891 -0.101 -0.001 C T9Y 14 T9Y H1 H1 H 0 1 N N N 9.896 -2.712 -11.054 1.178 2.792 0.004 H1 T9Y 15 T9Y H2 H2 H 0 1 N N N 11.070 -0.329 -14.310 -2.858 1.852 -0.009 H2 T9Y 16 T9Y H3 H3 H 0 1 N N N 10.322 1.070 -7.541 3.403 -1.381 0.888 H3 T9Y 17 T9Y H4 H4 H 0 1 N N N 10.321 2.736 -8.214 3.403 -1.378 -0.892 H4 T9Y 18 T9Y H5 H5 H 0 1 N N N 8.173 2.199 -7.139 5.661 -0.872 -0.002 H5 T9Y 19 T9Y H6 H6 H 0 1 N N N 7.980 2.454 -8.906 4.997 0.521 -0.890 H6 T9Y 20 T9Y H7 H7 H 0 1 N N N 7.982 0.788 -8.234 4.998 0.518 0.890 H7 T9Y 21 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal T9Y F C6 SING N N 1 T9Y N1 N SING Y N 2 T9Y N1 C5 SING Y N 3 T9Y N C4 DOUB Y N 4 T9Y C6 C5 SING N N 5 T9Y C6 F1 SING N N 6 T9Y C6 F2 SING N N 7 T9Y C5 C3 DOUB Y N 8 T9Y C4 C3 SING Y N 9 T9Y C3 C2 SING N N 10 T9Y C2 O SING N N 11 T9Y C2 O1 DOUB N N 12 T9Y O C1 SING N N 13 T9Y C1 C SING N N 14 T9Y C4 H1 SING N N 15 T9Y N1 H2 SING N N 16 T9Y C1 H3 SING N N 17 T9Y C1 H4 SING N N 18 T9Y C H5 SING N N 19 T9Y C H6 SING N N 20 T9Y C H7 SING N N 21 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor T9Y SMILES ACDLabs 12.01 "c1c(c(C(F)(F)F)nn1)C(OCC)=O" T9Y InChI InChI 1.03 "InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)" T9Y InChIKey InChI 1.03 VYXIHSAEOXPAEY-UHFFFAOYSA-N T9Y SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cn[nH]c1C(F)(F)F" T9Y SMILES CACTVS 3.385 "CCOC(=O)c1cn[nH]c1C(F)(F)F" T9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cn[nH]c1C(F)(F)F" T9Y SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cn[nH]c1C(F)(F)F" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier T9Y "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate" T9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9Y "Create component" 2020-03-18 RCSB T9Y "Initial release" 2020-06-10 RCSB ##