[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Formula:C18H11N5O4ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate |
| MolecularFormula | C18H11N5O4ClF3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c1c(C(F)(F)F)n(-c(cc2)ccc2[N+]([O-])=O)nc1)=O |
| InChI | InChI=1S/C18H11ClF3N5O4/c19-11-3-1-10(2-4-11)16(23)25-31-17(28)14-9-24-26(15(14)18(20,21)22)12-5-7-13(8-6-12)27(29)30/h1-9H,(H2,23,25) |
| InChIK | SZFCJTZLVRJGHD-UHFFFAOYSA-N |
| TotalMolweight | 453.763 |
| Molweight | 453.763 |
| MonoisotopicMass | 453.045166 |
| CLogP | 2.8276 |
| CLogS | -5.269 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 308.53 |
| Relative PSA | 0.31789 |
| PolarSurfaceArea | 128.32 |
| Druglikeness | -10.524 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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