1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl adamantane-1-carboxylate
Chemical Structure Depiction of
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl adamantane-1-carboxylate
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl adamantane-1-carboxylate
Compound characteristics
Compound ID: | C100-0578 |
Compound Name: | 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-yl adamantane-1-carboxylate |
Molecular Weight: | 469.6 |
Molecular Formula: | C25 H31 N3 O4 S |
Smiles: | Cc1c(c(n(C(C)(C)C)n1)OC(C12CC3CC(CC(C3)C2)C1)=O)Sc1ccccc1[N+]([O-])=O |
Stereo: | ACHIRAL |
logP: | 6.2646 |
logD: | 6.2646 |
logSw: | -5.6727 |
Hydrogen bond acceptors count: | 9 |
Polar surface area: | 68.359 |
InChI Key: | XANNWRFBFWMDKO-UHFFFAOYSA-N |