2-chloro-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]-5-(trifluoromethyl)aniline
Formula:C21H14N4ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]-5-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | 2-chloro-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]-5-(trifluoromethyl)aniline |
| MolecularFormula | C21H14N4ClF3S |
| Smiles | FC(c(cc1)cc(N/N=C\c2cn(-c3cccs3)nc2-c2ccccc2)c1Cl)(F)F |
| InChI | InChI=1S/C21H14ClF3N4S/c22-17-9-8-16(21(23,24)25)11-18(17)27-26-12-15-13-29(19-7-4-10-30-19)28-20(15)14-5-2-1-3-6-14/h1-13,27H |
| InChIK | RGBRNZGICSBIPW-UHFFFAOYSA-N |
| TotalMolweight | 446.883 |
| Molweight | 446.883 |
| MonoisotopicMass | 446.057977 |
| CLogP | 7.3497 |
| CLogS | -6.778 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 317.54 |
| Relative PSA | 0.19264 |
| PolarSurfaceArea | 70.45 |
| Druglikeness | -2.4914 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-chloro-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]-5-(trifluoromethyl)aniline | 2 - 2-chloro-N-[(Z)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]-5-(trifluoromethyl)aniline
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