[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C19H11N5O4F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C19H11N5O4F6 |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(c1c(C(F)(F)F)n(-c(cc2)ccc2[N+]([O-])=O)nc1)=O |
| InChI | InChI=1S/C19H11F6N5O4/c20-18(21,22)11-3-1-10(2-4-11)16(26)28-34-17(31)14-9-27-29(15(14)19(23,24)25)12-5-7-13(8-6-12)30(32)33/h1-9H,(H2,26,28) |
| InChIK | RTBDCTZMVWDFMC-UHFFFAOYSA-N |
| TotalMolweight | 487.315 |
| Molweight | 487.315 |
| MonoisotopicMass | 487.071523 |
| CLogP | 3.0699 |
| CLogS | -5.311 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 322.57 |
| Relative PSA | 0.30406 |
| PolarSurfaceArea | 128.32 |
| Druglikeness | -10.578 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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