(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
Formula:C30H25N4O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one |
| MolecularFormula | C30H25N4O2F |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc(cccc2)c2o1)N(CC1)CCN1c(cc1)ccc1F |
| InChI | InChI=1S/C30H25FN4O2/c31-24-11-13-25(14-12-24)33-16-18-34(19-17-33)29(36)15-10-23-21-35(26-7-2-1-3-8-26)32-30(23)28-20-22-6-4-5-9-27(22)37-28/h1-15,20-21H,16-19H2 |
| InChIK | ZCSGCMFEIHZNIP-UHFFFAOYSA-N |
| TotalMolweight | 492.553 |
| Molweight | 492.553 |
| MonoisotopicMass | 492.196154 |
| CLogP | 4.8301 |
| CLogS | -5.721 |
| H Acceptors | 6 |
| TotalSurfaceArea | 377.53 |
| Relative PSA | 0.13798 |
| PolarSurfaceArea | 54.51 |
| Druglikeness | 5.7049 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one | 2 - (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
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