E2N
Summary
| Name: | 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid |
| Formula: | C13 H11 F3 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 316.233 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21) |
| InChIKey | InChI | 1.03 | ZOSMQYUVHWSYCZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F |
