About 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4231408) has the molecular formula C30H21Cl2FN4O3
and a molecular weight of 575.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide |
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| PubChem CID | 4231408 |
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| Molecular Formula | C30H21Cl2FN4O3 |
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| Molecular Weight | 575.43 g/mol |
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| Exact Mass | 574.10 |
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| IUPAC Name | 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide |
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| SMILES | O=C(NCc1ccco1)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C30H21Cl2FN4O3/c31-21-10-13-25(26(32)16-21)29(38)35-27(30(39)34-17-24-7-4-14-40-24)15-20-18-37(23-5-2-1-3-6-23)36-28(20)19-8-11-22(33)12-9-19/h1-16,18H,17H2,(H,34,39)(H,35,38) |
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| InChIKey | DNQKZEAPANBQCZ-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 89.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.43 |
| LogP ≤ 5 | 6.67 |
| 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 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 4231408) is 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccco1)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DNQKZEAPANBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2FN4O3/c31-21-10-13-25(26(32)16-21)29(38)35-27(30(39)34-17-24-7-4-14-40-24)15-20-18-37(23-5-2-1-3-6-23)36-28(20)19-8-11-22(33)12-9-19/h1-16,18H,17H2,(H,34,39)(H,35,38).
What are the key properties of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 575.43 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4231408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).