1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate

C23H21ClN4O4 — CID 5203835

IUPAC1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCOCCN1C(=O)C(c2c(C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O
InChIInChI=1S/C23H21ClN4O4/c1-14-8-10-26(11-9-14)20-19(21(29)27(23(20)31)12-13-32-3)18-15(2)25-28(22(18)30)17-6-4-16(24)5-7-17/h4-11H,12-13H2,1-3H3
InChIKeyXILOTQHFLOUYKU-UHFFFAOYSA-N
MW452.90 g/mol
LogP1.89
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate

1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate (PubChem CID 5203835) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
PubChem CID5203835
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCOCCN1C(=O)C(c2c(C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O
InChIInChI=1S/C23H21ClN4O4/c1-14-8-10-26(11-9-14)20-19(21(29)27(23(20)31)12-13-32-3)18-15(2)25-28(22(18)30)17-6-4-16(24)5-7-17/h4-11H,12-13H2,1-3H3
InChIKeyXILOTQHFLOUYKU-UHFFFAOYSA-N
XLogP1.89
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 51.89
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)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4529627
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-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4005126
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
CID 4262443
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 5235052
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
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
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The IUPAC name of 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) is 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The canonical SMILES for 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate is COCCN1C(=O)C(c2c(C)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
The InChIKey is XILOTQHFLOUYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-14-8-10-26(11-9-14)20-19(21(29)27(23(20)31)12-13-32-3)18-15(2)25-28(22(18)30)17-6-4-16(24)5-7-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate?
1-(4-chlorophenyl)-4-[1-(2-methoxyethyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate has a molecular weight of 452.90 g/mol, XLogP of 1.89, 6 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)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate is sourced from PubChem (CID 5203835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).