1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2H-1,3-benzodioxole-5-carboxylate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2H-1,3-benzodioxole-5-carboxylate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2H-1,3-benzodioxole-5-carboxylate
Compound characteristics
| Compound ID: | C100-0554 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 2H-1,3-benzodioxole-5-carboxylate |
| Molecular Weight: | 455.49 |
| Molecular Formula: | C22 H21 N3 O6 S |
| Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(c1ccc2c(c1)OCO2)=O)Sc1ccccc1[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.4216 |
| logD: | 4.4216 |
| logSw: | -4.4445 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 85.441 |
| InChI Key: | HLILHJJRBXNVDC-UHFFFAOYSA-N |