1-[(4-bromophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
Formula:C18H14N5O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide |
| MolecularFormula | C18H14N5O3Br |
| Smiles | [O-][N+](c1cccc(/C=N\NC(c2nn(Cc(cc3)ccc3Br)cc2)=O)c1)=O |
| InChI | InChI=1S/C18H14BrN5O3/c19-15-6-4-13(5-7-15)12-23-9-8-17(22-23)18(25)21-20-11-14-2-1-3-16(10-14)24(26)27/h1-11H,12H2,(H,21,25) |
| InChIK | TXJXIGCTADEPJH-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 | 0.28667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| 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 | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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