1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl cyclohexanecarboxylate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl cyclohexanecarboxylate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl cyclohexanecarboxylate
Compound characteristics
Compound ID: | C100-0576 |
Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl cyclohexanecarboxylate |
Molecular Weight: | 417.53 |
Molecular Formula: | C21 H27 N3 O4 S |
Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(C1CCCCC1)=O)Sc1ccccc1[N+]([O-])=O |
Stereo: | ACHIRAL |
logP: | 5.0712 |
logD: | 5.0712 |
logSw: | -4.7308 |
Hydrogen bond acceptors count: | 9 |
Polar surface area: | 68.518 |
InChI Key: | BSNIAJCMEGXSLD-UHFFFAOYSA-N |