(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
Formula:C29H26N3O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-benzyl-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-benzyl-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
| MolecularFormula | C29H26N3O3FS |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1F)N(Cc1ccccc1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C29H26FN3O3S/c30-25-14-11-23(12-15-25)29-24(20-33(31-29)26-9-5-2-6-10-26)13-16-28(34)32(19-22-7-3-1-4-8-22)27-17-18-37(35,36)21-27/h1-16,20,27H,17-19,21H2/t27-/m1/s1 |
| InChIK | SLXNAHSULRMTHA-HHHXNRCGSA-N |
| TotalMolweight | 515.607 |
| Molweight | 515.607 |
| MonoisotopicMass | 515.16789 |
| CLogP | 3.4957 |
| CLogS | -5.323 |
| H Acceptors | 6 |
| TotalSurfaceArea | 384.02 |
| Relative PSA | 0.16408 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 1.6344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-benzyl-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide | 2 - (E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
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