1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate
Compound characteristics
Compound ID: | C100-0539 |
Compound Name: | 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2-nitrobenzoate |
Molecular Weight: | 411.48 |
Molecular Formula: | C21 H21 N3 O4 S |
Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(c1ccccc1[N+]([O-])=O)=O)Sc1ccccc1 |
Stereo: | ACHIRAL |
logP: | 4.4907 |
logD: | 4.4907 |
logSw: | -4.5731 |
Hydrogen bond acceptors count: | 9 |
Polar surface area: | 68.326 |
InChI Key: | PRRVFVREXMVEMN-UHFFFAOYSA-N |