[4-[(Z)-[[1-[(2-fluorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C27H21N4O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[1-[(2-fluorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [4-[(Z)-[[1-[(2-fluorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C27H21N4O3F |
| Smiles | O=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(c2nn(Cc(cccc3)c3F)cc2)=O)cc1 |
| InChI | InChI=1S/C27H21FN4O3/c28-24-9-5-4-8-22(24)19-32-17-16-25(31-32)27(34)30-29-18-21-10-13-23(14-11-21)35-26(33)15-12-20-6-2-1-3-7-20/h1-18H,19H2,(H,30,34) |
| InChIK | VGPJQOJSWAFBTI-UHFFFAOYSA-N |
| TotalMolweight | 468.487 |
| Molweight | 468.487 |
| MonoisotopicMass | 468.159769 |
| CLogP | 4.5359 |
| CLogS | -5.456 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 368.83 |
| Relative PSA | 0.20847 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | 3.2437 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [4-[(Z)-[[1-[(2-fluorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate | 2 - [4-[(Z)-[[1-[(2-fluorophenyl)methyl]pyrazole-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
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