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

C24H21Cl2N4O4+ — CID 5023455

IUPAC3-[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
SMILESCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C24H20Cl2N4O4/c1-14-19(23(32)30(27-14)15-7-8-17(25)18(26)12-15)20-21(28-9-3-2-4-10-28)24(33)29(22(20)31)13-16-6-5-11-34-16/h2-4,7-10,12,16H,5-6,11,13H2,1H3/p+1
InChIKeyWVUBAZJGLXZQOZ-UHFFFAOYSA-O
MW500.36 g/mol
LogP2.98
Rot. Bonds5

About 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

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 (PubChem CID 5023455) has the molecular formula C24H21Cl2N4O4+ and a molecular weight of 500.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID5023455
Molecular FormulaC24H21Cl2N4O4+
Molecular Weight500.36 g/mol
Exact Mass499.09
IUPAC Name3-[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
SMILESCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C24H20Cl2N4O4/c1-14-19(23(32)30(27-14)15-7-8-17(25)18(26)12-15)20-21(28-9-3-2-4-10-28)24(33)29(22(20)31)13-16-6-5-11-34-16/h2-4,7-10,12,16H,5-6,11,13H2,1H3/p+1
InChIKeyWVUBAZJGLXZQOZ-UHFFFAOYSA-O
XLogP2.98
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-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)-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-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 3450004
1-(3,4-dichlorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3-propylpyrazol-5-olate
CID 4528242
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5239396
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)-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
(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45129241
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
2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
CID 59707174
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is WVUBAZJGLXZQOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20Cl2N4O4/c1-14-19(23(32)30(27-14)15-7-8-17(25)18(26)12-15)20-21(28-9-3-2-4-10-28)24(33)29(22(20)31)13-16-6-5-11-34-16/h2-4,7-10,12,16H,5-6,11,13H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 500.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-(oxolan-2-ylmethyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 5023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).