1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate
Compound characteristics
| Compound ID: | C100-0812 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2-nitrobenzoate |
| Molecular Weight: | 425.51 |
| Molecular Formula: | C22 H23 N3 O4 S |
| Smiles: | Cc1ccc(cc1)Sc1c(C)nn(c1OC(c1ccccc1[N+]([O-])=O)=O)C(C)(C)C |
| Stereo: | ACHIRAL |
| logP: | 5.0992 |
| logD: | 5.0992 |
| logSw: | -5.0369 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 68.326 |
| InChI Key: | ADCLKHAJNPKLLZ-UHFFFAOYSA-N |