About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 6297755) has the molecular formula C30H25N3O3
and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one |
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| PubChem CID | 6297755 |
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| Molecular Formula | C30H25N3O3 |
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| Molecular Weight | 475.55 g/mol |
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| Exact Mass | 475.19 |
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| IUPAC Name | (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(N2CCOCC2)cc1 |
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| InChI | InChI=1S/C30H25N3O3/c34-27(22-10-13-25(14-11-22)32-16-18-35-19-17-32)15-12-24-21-33(26-7-2-1-3-8-26)31-30(24)29-20-23-6-4-5-9-28(23)36-29/h1-15,20-21H,16-19H2/b15-12+ |
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| InChIKey | UAVNHLCOKWJRDF-NTCAYCPXSA-N |
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| XLogP | 6.02 |
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| TPSA | 60.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.55 |
| LogP ≤ 5 | 6.02 |
| 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 (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 6297755) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is UAVNHLCOKWJRDF-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H25N3O3/c34-27(22-10-13-25(14-11-22)32-16-18-35-19-17-32)15-12-24-21-33(26-7-2-1-3-8-26)31-30(24)29-20-23-6-4-5-9-28(23)36-29/h1-15,20-21H,16-19H2/b15-12+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 475.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6297755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).