2-{3-nitro-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Chemical Structure Depiction of
2-{3-nitro-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
2-{3-nitro-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Compound characteristics
| Compound ID: | K807-1209 |
| Compound Name: | 2-{3-nitro-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione |
| Molecular Weight: | 407.43 |
| Molecular Formula: | C21 H21 N5 O4 |
| Smiles: | Cc1c(c(C)n(C)n1)Nc1ccc(cc1[N+]([O-])=O)N1C(C2C3CC(C=C3)C2C1=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.5412 |
| logD: | 1.5412 |
| logSw: | -2.3562 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 84.464 |
| InChI Key: | VHPKSXBBZWUYIL-UHFFFAOYSA-N |