4WJ
Summary
| Name: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium |
| Formula: | C8 H13 Br N3 |
| Formal charge: | 1 |
| Formula weight: | 231.113 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium |
| OpenEye OEToolkits | 1.9.2 | 4-(4-bromanylpyrazol-1-yl)piperidin-1-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cnn(c1)C2CC[NH2+]CC2)Br |
| InChI | InChI | 1.03 | InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1 |
| InChIKey | InChI | 1.03 | CUYMHWHMYSOTHL-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cnn(c1)C2CC[NH2+]CC2 |
| SMILES | CACTVS | 3.385 | Brc1cnn(c1)C2CC[NH2+]CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(cn(n1)C2CC[NH2+]CC2)Br |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cn(n1)C2CC[NH2+]CC2)Br |
