1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylmethanimine oxide
Formula:C22H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylmethanimine oxide is a drug-like molecule.
| MolName | 1-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylmethanimine oxide |
| MolecularFormula | C22H16N4O3 |
| Smiles | [O-]/[N+](/c1ccccc1)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C22H16N4O3/c27-25(20-9-5-2-6-10-20)16-18-15-24(19-7-3-1-4-8-19)23-22(18)17-11-13-21(14-12-17)26(28)29/h1-16H |
| InChIK | ACHWFOMAXJIBGR-UHFFFAOYSA-N |
| TotalMolweight | 384.394 |
| Molweight | 384.394 |
| MonoisotopicMass | 384.122241 |
| CLogP | 3.0132 |
| CLogS | -5.601 |
| H Acceptors | 7 |
| TotalSurfaceArea | 294.8 |
| Relative PSA | 0.22266 |
| PolarSurfaceArea | 92.39 |
| Druglikeness | -2.6147 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; nitrone |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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