1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-methylbutanoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-methylbutanoate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-methylbutanoate
Compound characteristics
Compound ID: | C100-0558 |
Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl 3-methylbutanoate |
Molecular Weight: | 391.49 |
Molecular Formula: | C19 H25 N3 O4 S |
Smiles: | CC(C)CC(=O)Oc1c(c(C)nn1C(C)(C)C)Sc1ccccc1[N+]([O-])=O |
Stereo: | ACHIRAL |
logP: | 4.4499 |
logD: | 4.4499 |
logSw: | -4.4118 |
Hydrogen bond acceptors count: | 9 |
Polar surface area: | 68.003 |
InChI Key: | LMQLGIULIOLNAU-UHFFFAOYSA-N |