CVL
Summary
| Name: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
| Formula: | C26 H32 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 492.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31) |
| InChIKey | InChI | 1.03 | LSMMVMRAIOYJHV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C |
