2-amino-4-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Chemical Structure Depiction of
2-amino-4-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
2-amino-4-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Compound characteristics
| Compound ID: | Y500-0333 |
| Compound Name: | 2-amino-4-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile |
| Molecular Weight: | 477.52 |
| Molecular Formula: | C25 H27 N5 O5 |
| Smiles: | Cc1c(c(C)n(Cc2cc(ccc2OC)C2C(C#N)=C(N)OC3CC(C)(C)CC(C2=3)=O)n1)[N+]([O-])=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.4138 |
| logD: | 2.4138 |
| logSw: | -2.8861 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 114.294 |
| InChI Key: | NDLQGLGAHXPAMU-OAQYLSRUSA-N |