XG2
Summary
| Name: | 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole |
| Formula: | C15 H19 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 278.777 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole |
| OpenEye OEToolkits | 2.0.7 | 3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenoxy)methyl]-1~{H}-pyrazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(Cl)c(C)cc1OCc1cc[NH]n1 |
| InChI | InChI | 1.06 | InChI=1S/C15H19ClN2O/c1-10-7-14(19-9-11-5-6-17-18-11)12(8-13(10)16)15(2,3)4/h5-8H,9H2,1-4H3,(H,17,18) |
| InChIKey | InChI | 1.06 | FAVDADVSTHHSOU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)OCc2cc[nH]n2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)OCc2cc[nH]n2 |
