1-(azepan-1-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]ethan-1-one
Chemical Structure Depiction of
1-(azepan-1-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]ethan-1-one
1-(azepan-1-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]ethan-1-one
Compound characteristics
| Compound ID: | C226-4123 |
| Compound Name: | 1-(azepan-1-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]ethan-1-one |
| Molecular Weight: | 298.36 |
| Molecular Formula: | C12 H18 N4 O3 S |
| Smiles: | Cc1c(c([nH]n1)SCC(N1CCCCCC1)=O)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 1.964 |
| logD: | 1.9535 |
| logSw: | -2.2251 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.94 |
| InChI Key: | SMOCXLQUTOULJW-UHFFFAOYSA-N |