3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

C24H24ClN4O3+ — CID 3905284

IUPAC3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2ccccc2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)19(21(24(28)32)27-13-6-5-7-14-27)18-20(15(2)3)26-29(23(18)31)17-10-8-16(25)9-11-17/h5-11,13-15H,4,12H2,1-3H3/p+1
InChIKeyDFCGRZLVWDGYJZ-UHFFFAOYSA-O
MW451.93 g/mol
LogP3.38
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (PubChem CID 3905284) has the molecular formula C24H24ClN4O3+ and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
PubChem CID3905284
Molecular FormulaC24H24ClN4O3+
Molecular Weight451.93 g/mol
Exact Mass451.15
IUPAC Name3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2ccccc2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)19(21(24(28)32)27-13-6-5-7-14-27)18-20(15(2)3)26-29(23(18)31)17-10-8-16(25)9-11-17/h5-11,13-15H,4,12H2,1-3H3/p+1
InChIKeyDFCGRZLVWDGYJZ-UHFFFAOYSA-O
XLogP3.38
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.38
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)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-4-(4-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4027594
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3437970
3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 3684504
1-benzyl-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3997627
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-[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-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967
3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4558585
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-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4529627
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
1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (CID 3905284) is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is CCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2ccccc2)C1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The InChIKey is DFCGRZLVWDGYJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)19(21(24(28)32)27-13-6-5-7-14-27)18-20(15(2)3)26-29(23(18)31)17-10-8-16(25)9-11-17/h5-11,13-15H,4,12H2,1-3H3/p+1.
What are the key properties of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione has a molecular weight of 451.93 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 3905284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).