4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

C28H23FN4O3 — CID 3307086

IUPAC4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C28H23FN4O3/c1-17(2)24-22(27(35)33(30-24)21-9-5-4-6-10-21)23-25(31-15-7-8-18(3)16-31)28(36)32(26(23)34)20-13-11-19(29)12-14-20/h4-17H,1-3H3
InChIKeyGDXUELVQMZKXSB-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.75
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (PubChem CID 3307086) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
PubChem CID3307086
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C28H23FN4O3/c1-17(2)24-22(27(35)33(30-24)21-9-5-4-6-10-21)23-25(31-15-7-8-18(3)16-31)28(36)32(26(23)34)20-13-11-19(29)12-14-20/h4-17H,1-3H3
InChIKeyGDXUELVQMZKXSB-UHFFFAOYSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (CID 3307086) is 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is Cc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccccc4)c3[O-])C(=O)N(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The InChIKey is GDXUELVQMZKXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-17(2)24-22(27(35)33(30-24)21-9-5-4-6-10-21)23-25(31-15-7-8-18(3)16-31)28(36)32(26(23)34)20-13-11-19(29)12-14-20/h4-17H,1-3H3.
What are the key properties of 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate has a molecular weight of 482.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 3307086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).