4-[1-(2H-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1-phenyl-1H-pyrazol-5-olate
Chemical Structure Depiction of
4-[1-(2H-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1-phenyl-1H-pyrazol-5-olate
4-[1-(2H-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1-phenyl-1H-pyrazol-5-olate
Compound characteristics
| Compound ID: | V013-9343 |
| Compound Name: | 4-[1-(2H-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1-phenyl-1H-pyrazol-5-olate |
| Molecular Weight: | 494.51 |
| Molecular Formula: | C28 H22 N4 O5 |
| Salt: | not_available |
| Smiles: | Cc1cc(C)c[n+](c1)C1=C(C(N(C1=O)c1ccc2c(c1)OCO2)=O)c1c(C)nn(c2ccccc2)c1[O-] |
| Stereo: | ACHIRAL |
| logP: | 3.4368 |
| logD: | 3.4368 |
| logSw: | -3.5808 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 78.517 |
| InChI Key: | QZGATFRQCUJAHS-UHFFFAOYSA-N |