4-{4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-3-yl}-3-ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-olate
Chemical Structure Depiction of
4-{4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-3-yl}-3-ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-olate
4-{4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-3-yl}-3-ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-olate
Compound characteristics
| Compound ID: | V010-7814 |
| Compound Name: | 4-{4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-3-yl}-3-ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-olate |
| Molecular Weight: | 490.53 |
| Molecular Formula: | C27 H27 F N4 O4 |
| Smiles: | CCc1c(C2=C(C(N(CC3CCCO3)C2=O)=O)[n+]2cc(C)cc(C)c2)c(n(c2ccc(cc2)F)n1)[O-] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2581 |
| logD: | 3.2581 |
| logSw: | -3.0068 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 71.356 |
| InChI Key: | ILUOITGSMOKLTF-HXUWFJFHSA-N |