A1AYR
Summary
| Name: | 3-(3-bromothiophen-2-yl)-1H-pyrazole |
| Formula: | C7 H5 Br N2 S |
| Formal charge: | 0 |
| Formula weight: | 229.097 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3-bromothiophen-2-yl)-1H-pyrazole |
| OpenEye OEToolkits | 2.0.7 | 3-(3-bromanylthiophen-2-yl)-1~{H}-pyrazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccsc1c1n[NH]cc1 |
| InChI | InChI | 1.06 | InChI=1S/C7H5BrN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10) |
| InChIKey | InChI | 1.06 | GHQQEFVAZIMSDU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccsc1c2cc[nH]n2 |
| SMILES | CACTVS | 3.385 | Brc1ccsc1c2cc[nH]n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]nc1c2c(ccs2)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]nc1c2c(ccs2)Br |
