(E)-3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
Formula:C21H19N3O2BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide |
| MolecularFormula | C21H19N3O2BrF |
| Smiles | O=C(/C=C/c(cc1)cc(Br)c1F)Nc1cn(CCOCc2ccccc2)nc1 |
| InChI | InChI=1S/C21H19BrFN3O2/c22-19-12-16(6-8-20(19)23)7-9-21(27)25-18-13-24-26(14-18)10-11-28-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,25,27) |
| InChIK | WDVZSJGMCPHDMP-UHFFFAOYSA-N |
| TotalMolweight | 444.303 |
| Molweight | 444.303 |
| MonoisotopicMass | 443.064466 |
| CLogP | 3.1999 |
| CLogS | -4.362 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 312.71 |
| Relative PSA | 0.16738 |
| PolarSurfaceArea | 56.15 |
| Druglikeness | -0.53828 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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