1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H14N6O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H14N6O5 |
| Smiles | [O-][N+](c1ccc(Cn(cc2)nc2C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)cc1)=O |
| InChI | InChI=1S/C18H14N6O5/c25-18(20-19-11-13-1-5-15(6-2-13)23(26)27)17-9-10-22(21-17)12-14-3-7-16(8-4-14)24(28)29/h1-11H,12H2,(H,20,25) |
| InChIK | FIEBHSVTHLVXQD-UHFFFAOYSA-N |
| TotalMolweight | 394.346 |
| Molweight | 394.346 |
| MonoisotopicMass | 394.102569 |
| CLogP | 0.8322 |
| CLogS | -4.222 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 295.81 |
| Relative PSA | 0.38772 |
| PolarSurfaceArea | 150.92 |
| Druglikeness | 2.0767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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