A1JWQ
Summary
| Name: | 5-[(3-tert-butylphenoxy)methyl]-1-methyl-3-oxidanyl-pyrazole-4-carboxylic acid |
| Synonyms: | 3-hydroxy-1-methyl pyrazole derivative |
| Formula: | C16 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 304.341 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(3-~{tert}-butylphenoxy)methyl]-1-methyl-3-oxidanyl-pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H20N2O4/c1-16(2,3)10-6-5-7-11(8-10)22-9-12-13(15(20)21)14(19)17-18(12)4/h5-8H,9H2,1-4H3,(H,17,19)(H,20,21) |
| InChIKey | InChI | 1.06 | HWGUWJWVTMXIID-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cccc(c1)OCc2c(c(nn2C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cccc(c1)OCc2c(c(nn2C)O)C(=O)O |
