4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H13N6O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is not a drug-like molecule.
| MolName | 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H13N6O5Br |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c3cc([N+]([O-])=O)ccc3)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C18H13BrN6O5/c19-16-11-23(10-12-4-6-14(7-5-12)24(27)28)22-17(16)18(26)21-20-9-13-2-1-3-15(8-13)25(29)30/h1-9,11H,10H2,(H,21,26) |
| InChIK | SMMJEHJBAGXDBB-UHFFFAOYSA-N |
| TotalMolweight | 473.242 |
| Molweight | 473.242 |
| MonoisotopicMass | 472.01308 |
| CLogP | 1.5574 |
| CLogS | -5.056 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 314.44 |
| Relative PSA | 0.36474 |
| PolarSurfaceArea | 150.92 |
| Druglikeness | -3.2283 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide | 2 - 4-bromo-1-[(4-nitrophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off