4-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dioxo-4-(pyridin-1-ium-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1-(3,4-dichlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-olate
Chemical Structure Depiction of
4-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dioxo-4-(pyridin-1-ium-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1-(3,4-dichlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-olate
4-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dioxo-4-(pyridin-1-ium-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1-(3,4-dichlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-olate
Compound characteristics
| Compound ID: | V014-5830 |
| Compound Name: | 4-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dioxo-4-(pyridin-1-ium-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1-(3,4-dichlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-olate |
| Molecular Weight: | 563.4 |
| Molecular Formula: | C28 H20 Cl2 N4 O5 |
| Salt: | not_available |
| Smiles: | CC(C)c1c(C2=C(C(N(C2=O)c2ccc3c(c2)OCO3)=O)[n+]2ccccc2)c(n(c2ccc(c(c2)[Cl])[Cl])n1)[O-] |
| Stereo: | ACHIRAL |
| logP: | 5.1063 |
| logD: | 5.1063 |
| logSw: | -5.2936 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 78.924 |
| InChI Key: | IIYHOSRQRGDMCU-UHFFFAOYSA-N |