W3A
Summary
| Name: | (4-bromo-1H-pyrazol-1-yl)acetic acid |
| Formula: | C5 H5 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 205.009 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4-bromo-1H-pyrazol-1-yl)acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-(4-bromanylpyrazol-1-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cc(cn1CC(=O)O)Br |
| InChI | InChI | 1.03 | InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10) |
| InChIKey | InChI | 1.03 | WRXIKBHQDRMYJJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cn1cc(Br)cn1 |
| SMILES | CACTVS | 3.385 | OC(=O)Cn1cc(Br)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cn(n1)CC(=O)O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cn(n1)CC(=O)O)Br |
