4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate

C25H25FN4O3 — CID 5235052

IUPAC4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(C)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C25H25FN4O3/c1-5-17-7-6-12-28(14-17)22-21(23(31)29(25(22)33)13-15(2)3)20-16(4)27-30(24(20)32)19-10-8-18(26)9-11-19/h6-12,14-15H,5,13H2,1-4H3
InChIKeyUMABJNWWRZVANU-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.64
Rot. Bonds6

About 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate

4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate (PubChem CID 5235052) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
PubChem CID5235052
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(C)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(CC(C)C)C2=O)c1
InChIInChI=1S/C25H25FN4O3/c1-5-17-7-6-12-28(14-17)22-21(23(31)29(25(22)33)13-15(2)3)20-16(4)27-30(24(20)32)19-10-8-18(26)9-11-19/h6-12,14-15H,5,13H2,1-4H3
InChIKeyUMABJNWWRZVANU-UHFFFAOYSA-N
XLogP2.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.64
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-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The IUPAC name of 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate (CID 5235052) is 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate is CCc1ccc[n+](C2=C(c3c(C)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(CC(C)C)C2=O)c1.
What is the InChIKey of 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The InChIKey is UMABJNWWRZVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-5-17-7-6-12-28(14-17)22-21(23(31)29(25(22)33)13-15(2)3)20-16(4)27-30(24(20)32)19-10-8-18(26)9-11-19/h6-12,14-15H,5,13H2,1-4H3.
What are the key properties of 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate has a molecular weight of 448.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate is sourced from PubChem (CID 5235052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).