Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM012499: 1H-Pyrazole-5-carboxamide, 3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-
11271640 -OEChem-10101915213D 42 44 0 0 0 0 0 0 0999 V2000 -3.6303 -4.1170 -1.6149 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 0.5021 0.9971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -0.2817 0.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 0.2091 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.7453 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.0860 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -0.6582 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 -1.4583 -0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 2.2172 -1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 1.5525 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.7082 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.4027 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.3609 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -1.2596 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -0.6279 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -1.0282 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 0.7351 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -2.5523 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 0.0405 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -2.5110 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.1088 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 0.6383 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -2.5886 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 0.9104 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 2.2156 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 2.8103 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 3.1897 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 3.0438 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -1.7426 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -1.5673 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.5688 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -3.0420 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.2091 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -3.3125 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -3.2746 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 2.4421 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 2.4898 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 3.5319 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 4.2134 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 2.5083 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 3.2451 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 3.9793 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 10 22 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11271640 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 50 26 45 31 9 48 15 6 35 41 29 47 17 30 44 2 28 46 5 24 20 14 51 32 4 16 38 43 25 39 18 11 10 34 40 36 42 7 23 13 19 27 37 22 49 3 8 12 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.06 10 -0.62 11 0.12 12 -0.14 13 0.09 14 -0.24 15 0.71 16 -0.15 17 -0.15 18 0.14 19 0.18 2 -0.18 20 -0.15 21 0.54 22 0.29 23 0.35 24 0.18 25 -0.15 26 0.16 27 -0.15 28 0.3 29 0.37 3 -0.18 30 0.15 31 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.55 7 0.59 8 -0.71 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 1 9 donor 5 7 8 14 20 23 rings 6 10 22 24 25 26 27 rings 6 11 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 00ABFDD800000001 > <PUBCHEM_MMFF94_ENERGY> 106.9714 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.769 > <PUBCHEM_SHAPE_FINGERPRINT> 12107183 9 17980190890857258762 12166972 35 17897430920700092366 12236239 1 18334574620727657154 12422481 6 17682406840506745409 12788726 201 18196384825552813759 13009979 54 18337389473378968695 13583140 156 17603871083488176131 13965767 371 18120096074352615592 14068700 675 18194667392658658718 14294032 229 18059296470888712817 14395042 24 18337957887654248075 15131766 46 16301229226186812261 15403338 16 17241611607345633921 16992727 255 18267844152964784373 17818456 19 18268991981882843714 17980427 23 18341890839976675988 1813 80 17023472928553578190 1979834 28 17762080756402307217 20511986 3 18261660498510303408 20715895 44 17759239588286126905 20739085 24 17750521672284351938 21033648 29 17986380110038480105 21033650 10 18198647530272385686 21133410 90 18268971207823262381 2132832 1 18193545886117984893 23557571 272 17703798032476686157 23559900 14 17702953530896792350 23598288 3 18338810008606728223 24771293 8 18262795311555940524 25147074 1 18261398913632349884 3380486 145 17750219345025005572 38570 142 17607001436073802628 392239 28 18261377963457710560 474 4 17822301201179979848 5895379 119 18270697414823191540 6523845 18 17483154503394443193 6700243 42 17413900908287535934 7064713 232 18196939872539790937 7471813 234 18123740122132788094 7495541 125 14346086325852311486 7808743 9 18272365356576553594 9849439 229 17769947775068187025 > <PUBCHEM_SHAPE_MULTIPOLES> 549.27 11.57 4.03 1.79 8.13 0.96 0.85 -0.19 -4.05 -5.86 1.11 0.97 -0.28 -3.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 1164.93 > <PUBCHEM_SHAPE_VOLUME> 315 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM012499: 1H-Pyrazole-5-carboxamide, 3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-
