4-(benzenesulfonyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate
Chemical Structure Depiction of
4-(benzenesulfonyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate
4-(benzenesulfonyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate
Compound characteristics
Compound ID: | C263-0069 |
Compound Name: | 4-(benzenesulfonyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-yl 2-methyl-3-nitrobenzoate |
Molecular Weight: | 457.5 |
Molecular Formula: | C22 H23 N3 O6 S |
Smiles: | Cc1c(cccc1[N+]([O-])=O)C(=O)Oc1c(c(C)nn1C(C)(C)C)S(c1ccccc1)(=O)=O |
Stereo: | ACHIRAL |
logP: | 3.8888 |
logD: | 3.8888 |
logSw: | -4.2352 |
Hydrogen bond acceptors count: | 12 |
Polar surface area: | 98.098 |
InChI Key: | DTBUAHNRSKJJRS-UHFFFAOYSA-N |