N-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-nitroaniline
Formula:C23H18N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-nitroaniline |
| MolecularFormula | C23H18N4O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)=O |
| InChI | InChI=1S/C23H18N4O2/c28-27(29)22-13-11-20(12-14-22)24-16-15-19-17-26(21-9-5-2-6-10-21)25-23(19)18-7-3-1-4-8-18/h1-17,24H |
| InChIK | NRRTVDQCZPGVHE-UHFFFAOYSA-N |
| TotalMolweight | 382.422 |
| Molweight | 382.422 |
| MonoisotopicMass | 382.142976 |
| CLogP | 3.0347 |
| CLogS | -5.671 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 302.13 |
| Relative PSA | 0.19766 |
| PolarSurfaceArea | 75.67 |
| Druglikeness | -2.4207 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - N-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-nitroaniline | 2 - N-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-nitroaniline
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