N-[(Z)-benzylideneamino]-4-bromo-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C18H14N5O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-benzylideneamino]-4-bromo-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-4-bromo-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C18H14N5O3Br |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c3ccccc3)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C18H14BrN5O3/c19-16-12-23(11-14-6-8-15(9-7-14)24(26)27)22-17(16)18(25)21-20-10-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,21,25) |
| InChIK | UPYRYZFJNSSFLR-UHFFFAOYSA-N |
| TotalMolweight | 428.245 |
| Molweight | 428.245 |
| MonoisotopicMass | 427.028001 |
| CLogP | 2.479 |
| CLogS | -4.596 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 290.77 |
| Relative PSA | 0.28982 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | -3.2283 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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