(E)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
Formula:C29H25N3O3ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
| MolecularFormula | C29H25N3O3ClFS |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1F)N(Cc(cc1)ccc1Cl)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C29H25ClFN3O3S/c30-24-11-6-21(7-12-24)18-33(27-16-17-38(36,37)20-27)28(35)15-10-23-19-34(26-4-2-1-3-5-26)32-29(23)22-8-13-25(31)14-9-22/h1-15,19,27H,16-18,20H2/t27-/m0/s1 |
| InChIK | QOHMRILOZGVJQD-MHZLTWQESA-N |
| TotalMolweight | 550.053 |
| Molweight | 550.053 |
| MonoisotopicMass | 549.128917 |
| CLogP | 4.1017 |
| CLogS | -6.059 |
| H Acceptors | 6 |
| TotalSurfaceArea | 399.44 |
| Relative PSA | 0.15775 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.443 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44737 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide | 2 - (E)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
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