4-bromo-N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C22H16N5O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-bromo-N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C22H16N5O3Br |
| Smiles | [O-][N+](c1ccc(Cn2nc(C(N/N=C\c3cc4ccccc4cc3)=O)c(Br)c2)cc1)=O |
| InChI | InChI=1S/C22H16BrN5O3/c23-20-14-27(13-15-6-9-19(10-7-15)28(30)31)26-21(20)22(29)25-24-12-16-5-8-17-3-1-2-4-18(17)11-16/h1-12,14H,13H2,(H,25,29) |
| InChIK | TVNGGIVSEQANOX-UHFFFAOYSA-N |
| TotalMolweight | 478.305 |
| Molweight | 478.305 |
| MonoisotopicMass | 477.043651 |
| CLogP | 3.6734 |
| CLogS | -6.202 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 325.37 |
| Relative PSA | 0.259 |
| 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 | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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