N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
Formula:C21H15N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide |
| MolecularFormula | C21H15N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cn(-c3ccccc3)nc2-c2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C21H15N5O4/c27-21(23-22-13-17-11-12-19(30-17)26(28)29)18-14-25(16-9-5-2-6-10-16)24-20(18)15-7-3-1-4-8-15/h1-14H,(H,23,27) |
| InChIK | WSXBXXNKKASMCN-UHFFFAOYSA-N |
| TotalMolweight | 401.381 |
| Molweight | 401.381 |
| MonoisotopicMass | 401.112405 |
| CLogP | 2.7391 |
| CLogS | -5.901 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 307.83 |
| Relative PSA | 0.31959 |
| PolarSurfaceArea | 118.24 |
| Druglikeness | 4.6873 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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