(4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
Formula:C22H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one |
| MolecularFormula | C22H20N4O4 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\C=C\c2ccccc2)=O)N=C1N1CCOCC1)=O |
| InChI | InChI=1S/C22H20N4O4/c27-22-20(8-4-7-17-5-2-1-3-6-17)21(24-13-15-30-16-14-24)23-25(22)18-9-11-19(12-10-18)26(28)29/h1-12H,13-16H2 |
| InChIK | ZZQXHYHAFYFOHK-UHFFFAOYSA-N |
| TotalMolweight | 404.425 |
| Molweight | 404.425 |
| MonoisotopicMass | 404.148456 |
| CLogP | 2.4534 |
| CLogS | -3.459 |
| H Acceptors | 8 |
| TotalSurfaceArea | 307.26 |
| Relative PSA | 0.23456 |
| PolarSurfaceArea | 90.96 |
| Druglikeness | -0.2754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one | 2 - (4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off