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

C27H23N4O3+ — CID 3987162

IUPAC3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)31-26(33)22(24(27(31)34)30-15-7-8-18(2)16-30)21-23(28-29(3)25(21)32)19-9-5-4-6-10-19/h4-16H,1-3H3/p+1
InChIKeyVPVXEADVABDWGI-UHFFFAOYSA-O
MW451.51 g/mol
LogP3.23
Rot. Bonds4

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

3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 3987162) has the molecular formula C27H23N4O3+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID3987162
Molecular FormulaC27H23N4O3+
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)31-26(33)22(24(27(31)34)30-15-7-8-18(2)16-30)21-23(28-29(3)25(21)32)19-9-5-4-6-10-19/h4-16H,1-3H3/p+1
InChIKeyVPVXEADVABDWGI-UHFFFAOYSA-O
XLogP3.23
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-chlorophenyl)-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4270981
1-(3-chlorophenyl)-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3603843
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
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
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-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-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
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
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
3-[2-(2,4-dimethylphenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-phenyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3439407
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 3987162) is 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The InChIKey is VPVXEADVABDWGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)31-26(33)22(24(27(31)34)30-15-7-8-18(2)16-30)21-23(28-29(3)25(21)32)19-9-5-4-6-10-19/h4-16H,1-3H3/p+1.
What are the key properties of 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 451.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3987162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).