N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Formula:C21H13N4OCl2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
| MolecularFormula | C21H13N4OCl2F3S |
| Smiles | O=C(c1c(C(F)(F)F)n(-c2ccccc2)nc1)N/N=C\C(CSc(cc1)c2cc1Cl)=C2Cl |
| InChI | InChI=1S/C21H13Cl2F3N4OS/c22-13-6-7-17-15(8-13)18(23)12(11-32-17)9-27-29-20(31)16-10-28-30(19(16)21(24,25)26)14-4-2-1-3-5-14/h1-10H,11H2,(H,29,31) |
| InChIK | PTHYFKSXCHVNGY-UHFFFAOYSA-N |
| TotalMolweight | 497.327 |
| Molweight | 497.327 |
| MonoisotopicMass | 496.013919 |
| CLogP | 3.8794 |
| CLogS | -5.185 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 335.68 |
| Relative PSA | 0.21252 |
| PolarSurfaceArea | 84.58 |
| Druglikeness | -0.5163 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | 2 - N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
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