3-chloro-N-[(Z)-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylideneamino]aniline
Formula:C22H16N5O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylideneamino]aniline |
| MolecularFormula | C22H16N5O2Cl |
| Smiles | [O-][N+](c(cc1)ccc1-n(cc1/C=N\Nc2cccc(Cl)c2)nc1-c1ccccc1)=O |
| InChI | InChI=1S/C22H16ClN5O2/c23-18-7-4-8-19(13-18)25-24-14-17-15-27(20-9-11-21(12-10-20)28(29)30)26-22(17)16-5-2-1-3-6-16/h1-15,25H |
| InChIK | JQZWQCYHYRZVHY-UHFFFAOYSA-N |
| TotalMolweight | 417.855 |
| Molweight | 417.855 |
| MonoisotopicMass | 417.099252 |
| CLogP | 5.4443 |
| CLogS | -5.858 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315.81 |
| Relative PSA | 0.22555 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -1.229 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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