3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione

C28H25N4O4+ — CID 3876236

IUPAC3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H24N4O4/c1-17-14-15-30(16-18(17)2)25-24(23-19(3)29-32(27(23)34)21-8-6-5-7-9-21)26(33)31(28(25)35)20-10-12-22(36-4)13-11-20/h5-16H,1-4H3/p+1
InChIKeyUVAIKTYEYZXQJV-UHFFFAOYSA-O
MW481.53 g/mol
LogP3.33
Rot. Bonds5

About 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione

3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione (PubChem CID 3876236) has the molecular formula C28H25N4O4+ and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
PubChem CID3876236
Molecular FormulaC28H25N4O4+
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C28H24N4O4/c1-17-14-15-30(16-18(17)2)25-24(23-19(3)29-32(27(23)34)21-8-6-5-7-9-21)26(33)31(28(25)35)20-10-12-22(36-4)13-11-20/h5-16H,1-4H3/p+1
InChIKeyUVAIKTYEYZXQJV-UHFFFAOYSA-O
XLogP3.33
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Related Compounds

3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3572655
3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
CID 4666629
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3278831
1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4681142
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
CID 3881812
3-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 4011313
1-(3-methylphenyl)-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3901919
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3315149
1-(3-chlorophenyl)-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3668074
1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4666437
3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4239176

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione (CID 3876236) is 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The InChIKey is UVAIKTYEYZXQJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N4O4/c1-17-14-15-30(16-18(17)2)25-24(23-19(3)29-32(27(23)34)21-8-6-5-7-9-21)26(33)31(28(25)35)20-10-12-22(36-4)13-11-20/h5-16H,1-4H3/p+1.
What are the key properties of 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione has a molecular weight of 481.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3876236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).