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

C27H22ClN4O3+ — CID 3603843

IUPAC1-(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
SMILESCc1cc(C)c[n+](C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-11-7-10-19(28)13-20)21-23(29-30(3)25(21)33)18-8-5-4-6-9-18/h4-15H,1-3H3/p+1
InChIKeyLUXTVZACRBGFEE-UHFFFAOYSA-O
MW485.95 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 3603843) has the molecular formula C27H22ClN4O3+ and a molecular weight of 485.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID3603843
Molecular FormulaC27H22ClN4O3+
Molecular Weight485.95 g/mol
Exact Mass485.14
IUPAC Name1-(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
SMILESCc1cc(C)c[n+](C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-11-7-10-19(28)13-20)21-23(29-30(3)25(21)33)18-8-5-4-6-9-18/h4-15H,1-3H3/p+1
InChIKeyLUXTVZACRBGFEE-UHFFFAOYSA-O
XLogP3.88
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.88
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
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-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
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
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
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
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-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3533990
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
CID 4310937
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c[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-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The InChIKey is LUXTVZACRBGFEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-11-7-10-19(28)13-20)21-23(29-30(3)25(21)33)18-8-5-4-6-9-18/h4-15H,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 485.95 g/mol, XLogP of 3.88, 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-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).