About [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2375366) has the molecular formula C24H16BrFN2O3S
and a molecular weight of 511.37 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
Molecular Properties
| Compound Name | [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate |
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| PubChem CID | 2375366 |
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| Molecular Formula | C24H16BrFN2O3S |
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| Molecular Weight | 511.37 g/mol |
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| Exact Mass | 510.00 |
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| IUPAC Name | [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate |
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| SMILES | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCC(=O)c1ccc(Br)s1 |
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| InChI | InChI=1S/C24H16BrFN2O3S/c25-22-12-11-21(32-22)20(29)15-31-23(30)13-8-17-14-28(19-4-2-1-3-5-19)27-24(17)16-6-9-18(26)10-7-16/h1-14H,15H2/b13-8+ |
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| InChIKey | VFBVIZIKHUTUFF-MDWZMJQESA-N |
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| XLogP | 5.94 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.37 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2375366) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is VFBVIZIKHUTUFF-MDWZMJQESA-N. The full InChI is InChI=1S/C24H16BrFN2O3S/c25-22-12-11-21(32-22)20(29)15-31-23(30)13-8-17-14-28(19-4-2-1-3-5-19)27-24(17)16-6-9-18(26)10-7-16/h1-14H,15H2/b13-8+.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 511.37 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2375366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).