1-[3-(2H-1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(2H-1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]ethan-1-one
1-[3-(2H-1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]ethan-1-one
Compound characteristics
| Compound ID: | Y508-4377 |
| Compound Name: | 1-[3-(2H-1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-[3-(4-bromo-3-nitro-1H-pyrazol-1-yl)adamantan-1-yl]ethan-1-one |
| Molecular Weight: | 648.51 |
| Molecular Formula: | C31 H30 Br N5 O6 |
| Smiles: | C1C2CC3(CC1CC(C2)(C3)n1cc(c(n1)[N+]([O-])=O)[Br])CC(N1C(CC(c2ccc3c(c2)OCO3)=N1)c1ccccc1O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.7599 |
| logD: | 6.7596 |
| logSw: | -5.8964 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 107.391 |
| InChI Key: | PWDOVZGWQNBFNZ-UHFFFAOYSA-N |