3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C28H21N5O4
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C28H21N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(-c(cccc3)c3OCc3cccc4ccccc34)n[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C28H21N5O4/c34-28(32-29-17-19-12-14-22(15-13-19)33(35)36)26-16-25(30-31-26)24-10-3-4-11-27(24)37-18-21-8-5-7-20-6-1-2-9-23(20)21/h1-17H,18H2,(H,30,31)(H,32,34) |
| InChIK | DCHHCUGJVRDHQL-UHFFFAOYSA-N |
| TotalMolweight | 491.506 |
| Molweight | 491.506 |
| MonoisotopicMass | 491.159355 |
| CLogP | 4.5203 |
| CLogS | -7.503 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 376.87 |
| Relative PSA | 0.26903 |
| PolarSurfaceArea | 125.19 |
| Druglikeness | 0.25984 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide | 2 - 3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
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