A1JWR
Summary
| Name: | 1-methyl-3-oxidanyl-5-[[[3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]methyl]pyrazole-4-carboxylic acid |
| Synonyms: | 3-hydroxy-1-methyl pyrazole derivative |
| Formula: | C12 H12 F5 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 373.299 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-methyl-3-oxidanyl-5-[[[3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]methyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H12F5N3O3S/c1-20-9(10(12(22)23)11(21)19-20)6-18-7-3-2-4-8(5-7)24(13,14,15,16)17/h2-5,18H,6H2,1H3,(H,19,21)(H,22,23) |
| InChIKey | InChI | 1.06 | HIXZBFNKKMFQET-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1CNc2cccc(c2)[S](F)(F)(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1CNc2cccc(c2)[S](F)(F)(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(c(n1)O)C(=O)O)CNc2cccc(c2)S(F)(F)(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(c(n1)O)C(=O)O)CNc2cccc(c2)S(F)(F)(F)(F)F |
