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

C26H20ClN4O3+ — CID 4270981

IUPAC1-(3-chlorophenyl)-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C26H19ClN4O3/c1-16-8-7-13-30(15-16)23-21(25(33)31(26(23)34)19-12-6-11-18(27)14-19)20-22(28-29(2)24(20)32)17-9-4-3-5-10-17/h3-15H,1-2H3/p+1
InChIKeyXTTLHUICMSORTL-UHFFFAOYSA-O
MW471.92 g/mol
LogP3.57
Rot. Bonds4

About 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

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 (PubChem CID 4270981) has the molecular formula C26H20ClN4O3+ and a molecular weight of 471.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID4270981
Molecular FormulaC26H20ClN4O3+
Molecular Weight471.92 g/mol
Exact Mass471.12
IUPAC Name1-(3-chlorophenyl)-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C26H19ClN4O3/c1-16-8-7-13-30(15-16)23-21(25(33)31(26(23)34)19-12-6-11-18(27)14-19)20-22(28-29(2)24(20)32)17-9-4-3-5-10-17/h3-15H,1-2H3/p+1
InChIKeyXTTLHUICMSORTL-UHFFFAOYSA-O
XLogP3.57
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.57
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-(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-(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
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
4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3892739
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-(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
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-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5028054
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
1-(3-chlorophenyl)-4-[1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3948049
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
CID 3400402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc[n+](C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(c3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is XTTLHUICMSORTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19ClN4O3/c1-16-8-7-13-30(15-16)23-21(25(33)31(26(23)34)19-12-6-11-18(27)14-19)20-22(28-29(2)24(20)32)17-9-4-3-5-10-17/h3-15H,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 471.92 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4270981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).