1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate

C24H23ClN4O4 — CID 4529627

IUPAC1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
SMILESCOCCN1C(=O)C(c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccccc2)C1=O
InChIInChI=1S/C24H23ClN4O4/c1-15(2)20-18(23(31)29(26-20)17-9-7-16(25)8-10-17)19-21(27-11-5-4-6-12-27)24(32)28(22(19)30)13-14-33-3/h4-12,15H,13-14H2,1-3H3
InChIKeyVOTFRKGPLQLLOI-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.39
Rot. Bonds7

About 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate

1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate (PubChem CID 4529627) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
PubChem CID4529627
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
SMILESCOCCN1C(=O)C(c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccccc2)C1=O
InChIInChI=1S/C24H23ClN4O4/c1-15(2)20-18(23(31)29(26-20)17-9-7-16(25)8-10-17)19-21(27-11-5-4-6-12-27)24(32)28(22(19)30)13-14-33-3/h4-12,15H,13-14H2,1-3H3
InChIKeyVOTFRKGPLQLLOI-UHFFFAOYSA-N
XLogP2.39
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
CID 5203835
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
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)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3920725
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
CID 4656354
1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
CID 5225414
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-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4005126
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
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4239175
1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3982618
4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4007893

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The IUPAC name of 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) is 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The canonical SMILES for 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is COCCN1C(=O)C(c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccccc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
The InChIKey is VOTFRKGPLQLLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-15(2)20-18(23(31)29(26-20)17-9-7-16(25)8-10-17)19-21(27-11-5-4-6-12-27)24(32)28(22(19)30)13-14-33-3/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?
1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate has a molecular weight of 466.93 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 4529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).