3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate

C29H25FN4O3 — CID 3309012

IUPAC3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H25FN4O3/c1-4-19-14-16-32(17-15-19)26-25(27(35)33(29(26)37)21-10-6-18(3)7-11-21)24-23(5-2)31-34(28(24)36)22-12-8-20(30)9-13-22/h6-17H,4-5H2,1-3H3
InChIKeyXDZIKLGYTCWWOF-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.75
Rot. Bonds6

About 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate

3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate (PubChem CID 3309012) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate.

Molecular Properties

Compound Name3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
PubChem CID3309012
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H25FN4O3/c1-4-19-14-16-32(17-15-19)26-25(27(35)33(29(26)37)21-10-6-18(3)7-11-21)24-23(5-2)31-34(28(24)36)22-12-8-20(30)9-13-22/h6-17H,4-5H2,1-3H3
InChIKeyXDZIKLGYTCWWOF-UHFFFAOYSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
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 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The IUPAC name of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate (CID 3309012) is 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate.
What is the SMILES notation for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The canonical SMILES for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate is CCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The InChIKey is XDZIKLGYTCWWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-4-19-14-16-32(17-15-19)26-25(27(35)33(29(26)37)21-10-6-18(3)7-11-21)24-23(5-2)31-34(28(24)36)22-12-8-20(30)9-13-22/h6-17H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate has a molecular weight of 496.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate is sourced from PubChem (CID 3309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).