About (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19551271) has the molecular formula C17H12FN3O4
and a molecular weight of 341.30 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one |
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| PubChem CID | 19551271 |
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| Molecular Formula | C17H12FN3O4 |
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| Molecular Weight | 341.30 g/mol |
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| Exact Mass | 341.08 |
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| IUPAC Name | (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C17H12FN3O4/c18-13-3-1-12(2-4-13)16(22)8-7-14-5-6-15(25-14)11-20-10-9-17(19-20)21(23)24/h1-10H,11H2/b8-7+ |
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| InChIKey | QFWDKOONWZJILM-BQYQJAHWSA-N |
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| XLogP | 3.47 |
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| TPSA | 91.17 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 | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 341.30 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (CID 19551271) is (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is QFWDKOONWZJILM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-13-3-1-12(2-4-13)16(22)8-7-14-5-6-15(25-14)11-20-10-9-17(19-20)21(23)24/h1-10H,11H2/b8-7+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 341.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).