About (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
(E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 19555026) has the molecular formula C16H12N4O4
and a molecular weight of 324.30 g/mol. Its IUPAC name is (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one |
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| PubChem CID | 19555026 |
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| Molecular Formula | C16H12N4O4 |
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| Molecular Weight | 324.30 g/mol |
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| Exact Mass | 324.09 |
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| IUPAC Name | (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1cccnc1 |
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| InChI | InChI=1S/C16H12N4O4/c21-15(12-2-1-8-17-10-12)6-5-13-3-4-14(24-13)11-19-9-7-16(18-19)20(22)23/h1-10H,11H2/b6-5+ |
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| InChIKey | VVHROIUJKDDDJG-AATRIKPKSA-N |
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| XLogP | 2.72 |
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| TPSA | 104.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 24 |
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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 | 324.30 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one (CID 19555026) is (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cn2ccc([N+](=O)[O-])n2)o1)c1cccnc1.
What is the InChIKey of (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is VVHROIUJKDDDJG-AATRIKPKSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-15(12-2-1-8-17-10-12)6-5-13-3-4-14(24-13)11-19-9-7-16(18-19)20(22)23/h1-10H,11H2/b6-5+.
What are the key properties of (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 324.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 19555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).