XYO
Summary
| Name: | ethyl (5P)-5-(3-bromophenyl)-1H-pyrazole-3-carboxylate |
| Formula: | C12 H11 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 295.132 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (5P)-5-(3-bromophenyl)-1H-pyrazole-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ethyl 5-(3-bromophenyl)-1~{H}-pyrazole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCOC(=O)c1cc([NH]n1)c1cccc(Br)c1 |
| InChI | InChI | 1.06 | InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15) |
| InChIKey | InChI | 1.06 | KUJTYJNKBBDFIY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cc([nH]n1)c2cccc(Br)c2 |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1cc([nH]n1)c2cccc(Br)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cc([nH]n1)c2cccc(c2)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cc([nH]n1)c2cccc(c2)Br |
