1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methylbenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methylbenzoate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methylbenzoate
Compound characteristics
| Compound ID: | C100-0588 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 4-methylbenzoate |
| Molecular Weight: | 425.51 |
| Molecular Formula: | C22 H23 N3 O4 S |
| Smiles: | Cc1ccc(cc1)C(=O)Oc1c(c(C)nn1C(C)(C)C)Sc1ccccc1[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 5.0428 |
| logD: | 5.0428 |
| logSw: | -4.811 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 68.326 |
| InChI Key: | XUDIOZBJLGIJHV-UHFFFAOYSA-N |