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

C30H29N4O3+ — CID 4011313

IUPAC3-[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
SMILESCc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)=C([n+]3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C30H28N4O3/c1-17-7-10-23(11-8-17)33-28(35)26(27(30(33)37)32-15-19(3)13-20(4)16-32)25-22(6)31-34(29(25)36)24-12-9-18(2)14-21(24)5/h7-16H,1-6H3/p+1
InChIKeyZKZBKBUYEVPUPR-UHFFFAOYSA-O
MW493.59 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 4011313) has the molecular formula C30H29N4O3+ and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4011313
Molecular FormulaC30H29N4O3+
Molecular Weight493.59 g/mol
Exact Mass493.22
IUPAC Name3-[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
SMILESCc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)=C([n+]3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C30H28N4O3/c1-17-7-10-23(11-8-17)33-28(35)26(27(30(33)37)32-15-19(3)13-20(4)16-32)25-22(6)31-34(29(25)36)24-12-9-18(2)14-21(24)5/h7-16H,1-6H3/p+1
InChIKeyZKZBKBUYEVPUPR-UHFFFAOYSA-O
XLogP4.25
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.25
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

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-(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-(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-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
CID 3881812
3-(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
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
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
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
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-propan-2-ylpyrrole-2,5-dione
CID 3557825
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
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
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)=C([n+]3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZKZBKBUYEVPUPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28N4O3/c1-17-7-10-23(11-8-17)33-28(35)26(27(30(33)37)32-15-19(3)13-20(4)16-32)25-22(6)31-34(29(25)36)24-12-9-18(2)14-21(24)5/h7-16H,1-6H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 493.59 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4011313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).