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

C23H21Cl2N4O3+ — CID 3557825

IUPAC3-[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
SMILESCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccc(Cl)c(Cl)c4)c3=O)C(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-12(2)28-21(30)19(20(23(28)32)27-9-5-6-13(3)11-27)18-14(4)26-29(22(18)31)15-7-8-16(24)17(25)10-15/h5-12H,1-4H3/p+1
InChIKeyPGANNYZUHYYPLM-UHFFFAOYSA-O
MW472.35 g/mol
LogP3.52
Rot. Bonds4

About 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

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 (PubChem CID 3557825) has the molecular formula C23H21Cl2N4O3+ and a molecular weight of 472.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID3557825
Molecular FormulaC23H21Cl2N4O3+
Molecular Weight472.35 g/mol
Exact Mass471.10
IUPAC Name3-[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
SMILESCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccc(Cl)c(Cl)c4)c3=O)C(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-12(2)28-21(30)19(20(23(28)32)27-9-5-6-13(3)11-27)18-14(4)26-29(22(18)31)15-7-8-16(24)17(25)10-15/h5-12H,1-4H3/p+1
InChIKeyPGANNYZUHYYPLM-UHFFFAOYSA-O
XLogP3.52
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.52
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-(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-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4024130
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-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5167649
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 5023455
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425087
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425084
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-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3422784
1-(3,4-dichlorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4012365
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccc(Cl)c(Cl)c4)c3=O)C(=O)N(C(C)C)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is PGANNYZUHYYPLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-12(2)28-21(30)19(20(23(28)32)27-9-5-6-13(3)11-27)18-14(4)26-29(22(18)31)15-7-8-16(24)17(25)10-15/h5-12H,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 472.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).