N'-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
Formula:C20H17N5O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide is a drug-like molecule.
| MolName | N'-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide |
| MolecularFormula | C20H17N5O4 |
| Smiles | NC(C(N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)=O)=O |
| InChI | InChI=1S/C20H17N5O4/c21-19(26)20(27)23-22-11-14-12-25(15-4-2-1-3-5-15)24-18(14)13-6-7-16-17(10-13)29-9-8-28-16/h1-7,10-12H,8-9H2,(H2,21,26)(H,23,27) |
| InChIK | YLEGNTIMUMYWCP-UHFFFAOYSA-N |
| TotalMolweight | 391.386 |
| Molweight | 391.386 |
| MonoisotopicMass | 391.128055 |
| CLogP | 0.9815 |
| CLogS | -3.797 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 295 |
| Relative PSA | 0.34631 |
| PolarSurfaceArea | 120.83 |
| Druglikeness | -3.4943 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N'-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide | 2 - N'-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
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