1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
Compound characteristics
| Compound ID: | C100-0630 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate |
| Molecular Weight: | 456.48 |
| Molecular Formula: | C21 H20 N4 O6 S |
| Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(c1ccccc1[N+]([O-])=O)=O)Sc1ccccc1[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.4046 |
| logD: | 4.4046 |
| logSw: | -4.5759 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 101.407 |
| InChI Key: | SANOFKMGBODYKR-UHFFFAOYSA-N |