1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-fluorobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-fluorobenzoate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-fluorobenzoate
Compound characteristics
| Compound ID: | C100-0596 |
| Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-fluorobenzoate |
| Molecular Weight: | 429.47 |
| Molecular Formula: | C21 H20 F N3 O4 S |
| Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(c1cccc(c1)F)=O)Sc1ccccc1[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 4.622 |
| logD: | 4.622 |
| logSw: | -4.5911 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 68.326 |
| InChI Key: | JAJFFCZCOCOISD-UHFFFAOYSA-N |