[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
Formula:C25H17N4O5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate |
| MolecularFormula | C25H17N4O5F3S |
| Smiles | [O-][N+](c(cc1)cc(C(F)(F)F)c1NC(COC(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)=O)=O)=O |
| InChI | InChI=1S/C25H17F3N4O5S/c26-25(27,28)19-13-18(32(35)36)9-10-20(19)29-22(33)15-37-23(34)11-8-16-14-31(17-5-2-1-3-6-17)30-24(16)21-7-4-12-38-21/h1-14H,15H2,(H,29,33) |
| InChIK | GYAPJDFTBTUPFC-UHFFFAOYSA-N |
| TotalMolweight | 542.493 |
| Molweight | 542.493 |
| MonoisotopicMass | 542.087175 |
| CLogP | 3.5634 |
| CLogS | -6.073 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 386.79 |
| Relative PSA | 0.30032 |
| PolarSurfaceArea | 147.28 |
| Druglikeness | -8.1621 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate | 2 - [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
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