2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Chemical Structure Depiction of
2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Compound characteristics
| Compound ID: | Y500-0301 |
| Compound Name: | 2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile |
| Molecular Weight: | 421.41 |
| Molecular Formula: | C21 H19 N5 O5 |
| Smiles: | COc1ccc(cc1Cn1cc(cn1)[N+]([O-])=O)C1C(C#N)=C(N)OC2CCCC(C1=2)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.5047 |
| logD: | 1.5047 |
| logSw: | -2.3001 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 115.12 |
| InChI Key: | MOUIBJBYHBPEQG-LJQANCHMSA-N |