VCX
Summary
| Name: | methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate |
| Formula: | C6 H7 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 219.036 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl 4-bromanyl-5-methyl-1~{H}-pyrazole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1c(C)[NH]nc1C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9) |
| InChIKey | InChI | 1.06 | QOTBTHHHTJJTRR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1n[nH]c(C)c1Br |
| SMILES | CACTVS | 3.385 | COC(=O)c1n[nH]c(C)c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n[nH]1)C(=O)OC)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n[nH]1)C(=O)OC)Br |
