3-[(Z)-1-cyano-2-(2,6-dichlorophenyl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
Formula:C23H13N5Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-[(Z)-1-cyano-2-(2,6-dichlorophenyl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile is not a drug-like molecule.
| MolName | 3-[(Z)-1-cyano-2-(2,6-dichlorophenyl)ethenyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonitrile |
| MolecularFormula | C23H13N5Cl2 |
| Smiles | N#C/C(/c(c(C#N)c1-n2cccc2)nn1-c1ccccc1)=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C23H13Cl2N5/c24-20-9-6-10-21(25)18(20)13-16(14-26)22-19(15-27)23(29-11-4-5-12-29)30(28-22)17-7-2-1-3-8-17/h1-13H |
| InChIK | SOKRXKGIYCCWKK-UHFFFAOYSA-N |
| TotalMolweight | 430.297 |
| Molweight | 430.297 |
| MonoisotopicMass | 429.054799 |
| CLogP | 5.2279 |
| CLogS | -7.061 |
| H Acceptors | 5 |
| TotalSurfaceArea | 328.67 |
| Relative PSA | 0.1577 |
| PolarSurfaceArea | 70.33 |
| Druglikeness | -0.92807 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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