About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 24981637) has the molecular formula C30H28FN5O3
and a molecular weight of 525.58 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
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| PubChem CID | 24981637 |
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| Molecular Formula | C30H28FN5O3 |
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| Molecular Weight | 525.58 g/mol |
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| Exact Mass | 525.22 |
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| IUPAC Name | (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide |
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| SMILES | CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C30H28FN5O3/c1-3-35(20-28(38)33-26-16-14-25(15-17-26)32-21(2)37)29(39)18-11-23-19-36(27-7-5-4-6-8-27)34-30(23)22-9-12-24(31)13-10-22/h4-19H,3,20H2,1-2H3,(H,32,37)(H,33,38)/b18-11+ |
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| InChIKey | HACSSFVTVYBENQ-WOJGMQOQSA-N |
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| XLogP | 5.14 |
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| TPSA | 96.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.58 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 24981637) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is HACSSFVTVYBENQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-3-35(20-28(38)33-26-16-14-25(15-17-26)32-21(2)37)29(39)18-11-23-19-36(27-7-5-4-6-8-27)34-30(23)22-9-12-24(31)13-10-22/h4-19H,3,20H2,1-2H3,(H,32,37)(H,33,38)/b18-11+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 525.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24981637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).