[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C20H10N4O2ClF9
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C20H10N4O2ClF9 |
| Smiles | N/C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(c1c(C(F)(F)F)n(-c(cc2)ccc2Cl)nc1)=O |
| InChI | InChI=1S/C20H10ClF9N4O2/c21-12-1-3-13(4-2-12)34-15(20(28,29)30)14(8-32-34)17(35)36-33-16(31)9-5-10(18(22,23)24)7-11(6-9)19(25,26)27/h1-8H,(H2,31,33) |
| InChIK | HIFWLEMRIQRFFX-UHFFFAOYSA-N |
| TotalMolweight | 544.76 |
| Molweight | 544.76 |
| MonoisotopicMass | 544.034855 |
| CLogP | 5.4458 |
| CLogS | -6.365 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 343.78 |
| Relative PSA | 0.19681 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -5.4859 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off