About N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid (PubChem CID 122638798) has the molecular formula C22H21F3N6O5
and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid.
Molecular Properties
| Compound Name | N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid |
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| PubChem CID | 122638798 |
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| Molecular Formula | C22H21F3N6O5 |
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| Molecular Weight | 506.44 g/mol |
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| Exact Mass | 506.15 |
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| IUPAC Name | N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid |
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| SMILES | CCOCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)o2)c(-c2ccccn2)n1.O=CO |
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| InChI | InChI=1S/C21H19F3N6O3.CH2O2/c1-2-32-10-9-30-12-15(18(29-30)14-5-3-4-8-25-14)27-20(31)17-7-6-16(33-17)13-11-26-28-19(13)21(22,23)24;2-1-3/h3-8,11-12H,2,9-10H2,1H3,(H,26,28)(H,27,31);1H,(H,2,3) |
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| InChIKey | RUSIZNSXEPKNNZ-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 148.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 506.44 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid?
The IUPAC name of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid (CID 122638798) is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid.
What is the SMILES notation for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid?
The canonical SMILES for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid is CCOCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)o2)c(-c2ccccn2)n1.O=CO.
What is the InChIKey of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid?
The InChIKey is RUSIZNSXEPKNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3.CH2O2/c1-2-32-10-9-30-12-15(18(29-30)14-5-3-4-8-25-14)27-20(31)17-7-6-16(33-17)13-11-26-28-19(13)21(22,23)24;2-1-3/h3-8,11-12H,2,9-10H2,1H3,(H,26,28)(H,27,31);1H,(H,2,3).
What are the key properties of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid?
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid has a molecular weight of 506.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide;formic acid is sourced from PubChem (CID 122638798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).