LJD
Summary
| Name: | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide |
| Formula: | C12 H12 Cl N3 O |
| Formal charge: | 0 |
| Formula weight: | 249.696 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(4-chlorophenyl)methyl]-1-methyl-pyrazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17) |
| InChIKey | InChI | 1.03 | LBSYJSKGYMMGBC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)C(=O)NCc2ccc(Cl)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)C(=O)NCc2ccc(cc2)Cl |
