2-amino-4-{3-[(4-bromo-5-methyl-3-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-[(4-bromo-5-methyl-3-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-[(4-bromo-5-methyl-3-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: | 3132-1157 |
| Compound Name: | 2-amino-4-{3-[(4-bromo-5-methyl-3-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: | 542.39 |
| Molecular Formula: | C24 H24 Br N5 O5 |
| Smiles: | Cc1c(c(nn1Cc1cc(ccc1OC)C1C(C#N)=C(N)OC2CC(C)(C)CC(C1=2)=O)[N+]([O-])=O)[Br] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.9214 |
| logD: | 2.9214 |
| logSw: | -3.5493 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 114.252 |
| InChI Key: | ORBKYCQLRSRTCC-LJQANCHMSA-N |