1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate
Compound characteristics
| Compound ID: | C100-0637 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methyl-3-nitrobenzoate |
| Molecular Weight: | 470.5 |
| Molecular Formula: | C22 H22 N4 O6 S |
| Smiles: | Cc1ccc(cc1[N+]([O-])=O)C(=O)Oc1c(c(C)nn1C(C)(C)C)Sc1ccccc1[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.8474 |
| logD: | 4.8474 |
| logSw: | -4.7344 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 101.407 |
| InChI Key: | RGMUIBOLMHMFJR-UHFFFAOYSA-N |