IE1
Summary
| Name: | 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide |
| Formula: | C20 H25 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 395.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-1,5-dihydropyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCc1nc(nn1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O2/c1-25-16(23-18(24-25)14-7-4-3-5-8-14)9-10-21-19(28)17-15(13-22-26(17)2)20(29)27-11-6-12-27/h3-5,7-8,22H,6,9-13H2,1-2H3,(H,21,28) |
| InChIKey | InChI | 1.03 | DPRAQJYDPXPRLN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4 |
| SMILES | CACTVS | 3.385 | CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3=C(CNN3C)C(=O)N4CCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3=C(CNN3C)C(=O)N4CCC4 |
