TO6
Summary
| Name: | 5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile |
| Formula: | C14 H11 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 281.269 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-azanyl-5-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1~{H}-pyrazole-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+ |
| InChIKey | InChI | 1.06 | WCAKSXQRFBVWDG-RUDMXATFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)/C=C(\C#N)/c2c(c(n[nH]2)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)C=C(C#N)c2c(c(n[nH]2)N)C#N |
