1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
Compound characteristics
| Compound ID: | C100-0539 |
| Compound Name: | 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate |
| Molecular Weight: | 411.48 |
| Molecular Formula: | C21 H21 N3 O4 S |
| Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(c1ccccc1[N+]([O-])=O)=O)Sc1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 4.4907 |
| logD: | 4.4907 |
| logSw: | -4.5731 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 68.326 |
| InChI Key: | PRRVFVREXMVEMN-UHFFFAOYSA-N |