A1CNV
Summary
| Name: | methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate |
| Formula: | C12 H10 Cl2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 285.126 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | methyl 1-[[2,6-bis(chloranyl)phenyl]methyl]pyrazole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)c1ccn(Cc2c(Cl)cccc2Cl)n1 |
| InChI | InChI | 1.06 | InChI=1S/C12H10Cl2N2O2/c1-18-12(17)11-5-6-16(15-11)7-8-9(13)3-2-4-10(8)14/h2-6H,7H2,1H3 |
| InChIKey | InChI | 1.06 | CLGZXCPIPUTMMX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC(=O)c1ccn(n1)Cc2c(cccc2Cl)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COC(=O)c1ccn(n1)Cc2c(cccc2Cl)Cl |
