21T
Summary
| Name: | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid |
| Formula: | C25 H31 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 421.532 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{5-tert-butyl-4-[(1R,2s,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-ylcarbamoyl]-1H-pyrazol-1-yl}benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)n2ncc(c2C(C)(C)C)C(=O)NC5C3CC4CC(C3)CC5C4 |
| InChI | InChI | 1.03 | InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)/t14-,15+,17-,18+,21- |
| InChIKey | InChI | 1.03 | XWBXJBSVYVJAMZ-RCQAVAAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5 |
