About 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate (PubChem CID 3352517) has the molecular formula C27H21FN4O4
and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate.
Molecular Properties
| Compound Name | 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate |
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| PubChem CID | 3352517 |
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| Molecular Formula | C27H21FN4O4 |
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| Molecular Weight | 484.49 g/mol |
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| Exact Mass | 484.15 |
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| IUPAC Name | 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate |
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| SMILES | COc1ccc(N2C(=O)C(c3c(C)nn(-c4ccc(F)cc4)c3[O-])=C([n+]3ccc(C)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C27H21FN4O4/c1-16-12-14-30(15-13-16)24-23(25(33)31(27(24)35)19-8-10-21(36-3)11-9-19)22-17(2)29-32(26(22)34)20-6-4-18(28)5-7-20/h4-15H,1-3H3 |
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| InChIKey | ZQTVOLSGHWBDFX-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 91.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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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 | 484.49 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The IUPAC name of 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate (CID 3352517) is 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The canonical SMILES for 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate is COc1ccc(N2C(=O)C(c3c(C)nn(-c4ccc(F)cc4)c3[O-])=C([n+]3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The InChIKey is ZQTVOLSGHWBDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c1-16-12-14-30(15-13-16)24-23(25(33)31(27(24)35)19-8-10-21(36-3)11-9-19)22-17(2)29-32(26(22)34)20-6-4-18(28)5-7-20/h4-15H,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate has a molecular weight of 484.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate is sourced from PubChem (CID 3352517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).