2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]-1-[3-(2,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Chemical Structure Depiction of
2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]-1-[3-(2,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]-1-[3-(2,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Compound characteristics
| Compound ID: | Y508-4381 |
| Compound Name: | 2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]-1-[3-(2,4-dimethoxyphenyl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one |
| Molecular Weight: | 664.56 |
| Molecular Formula: | C32 H34 Br N5 O6 |
| Smiles: | COc1ccc(C2CC(c3ccccc3O)N(C(CC34CC5CC(C3)CC(C5)(C4)n3cc(c(n3)[N+]([O-])=O)[Br])=O)N=2)c(c1)OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.8064 |
| logD: | 6.8061 |
| logSw: | -5.4501 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 105.45 |
| InChI Key: | GUBKXYGMOIIYGA-UHFFFAOYSA-N |