N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-chloroaniline
Formula:C22H15N5O2BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-chloroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-chloroaniline |
| MolecularFormula | C22H15N5O2BrCl |
| Smiles | [O-][N+](c(cc1)ccc1-n(cc1/C=N\Nc(cc2)ccc2Cl)nc1-c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C22H15BrClN5O2/c23-17-3-1-15(2-4-17)22-16(13-25-26-19-7-5-18(24)6-8-19)14-28(27-22)20-9-11-21(12-10-20)29(30)31/h1-14,26H |
| InChIK | ZOHKIWAGVDSETI-UHFFFAOYSA-N |
| TotalMolweight | 496.751 |
| Molweight | 496.751 |
| MonoisotopicMass | 495.009763 |
| CLogP | 6.1695 |
| CLogS | -6.692 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 334.44 |
| Relative PSA | 0.21298 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -3.019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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