[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C20H10N5O4F9
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is not a drug-like molecule.
| MolName | [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C20H10N5O4F9 |
| Smiles | N/C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(c1c(C(F)(F)F)n(-c(cc2)ccc2[N+]([O-])=O)nc1)=O |
| InChI | InChI=1S/C20H10F9N5O4/c21-18(22,23)10-5-9(6-11(7-10)19(24,25)26)16(30)32-38-17(35)14-8-31-33(15(14)20(27,28)29)12-1-3-13(4-2-12)34(36)37/h1-8H,(H2,30,32) |
| InChIK | MONHGHMHUQIYHK-UHFFFAOYSA-N |
| TotalMolweight | 555.312 |
| Molweight | 555.312 |
| MonoisotopicMass | 555.058907 |
| CLogP | 3.9182 |
| CLogS | -6.089 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 352.03 |
| Relative PSA | 0.27861 |
| PolarSurfaceArea | 128.32 |
| Druglikeness | -10.578 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 18 |
| Electronegative Atoms | 18 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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