About 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate (PubChem CID 4239175) has the molecular formula C29H25FN4O3
and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.
Molecular Properties
| Compound Name | 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate |
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| PubChem CID | 4239175 |
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| Molecular Formula | C29H25FN4O3 |
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| Molecular Weight | 496.54 g/mol |
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| Exact Mass | 496.19 |
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| IUPAC Name | 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate |
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| SMILES | Cc1ccc(N2C(=O)C(c3c(C(C)C)nn(-c4ccc(F)cc4)c3[O-])=C([n+]3ccc(C)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C29H25FN4O3/c1-17(2)25-23(28(36)34(31-25)22-11-7-20(30)8-12-22)24-26(32-15-13-19(4)14-16-32)29(37)33(27(24)35)21-9-5-18(3)6-10-21/h5-17H,1-4H3 |
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| InChIKey | TYIHXJSEVGOTDW-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 82.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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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 | 496.54 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The IUPAC name of 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate (CID 4239175) is 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The canonical SMILES for 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is Cc1ccc(N2C(=O)C(c3c(C(C)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-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The InChIKey is TYIHXJSEVGOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-17(2)25-23(28(36)34(31-25)22-11-7-20(30)8-12-22)24-26(32-15-13-19(4)14-16-32)29(37)33(27(24)35)21-9-5-18(3)6-10-21/h5-17H,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate has a molecular weight of 496.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 4239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).