1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate

C24H23ClN4O3 — CID 5225414

IUPAC1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
SMILESCCCN1C(=O)C(c2c(CC)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)20(21(24(28)32)27-13-10-15(3)11-14-27)19-18(5-2)26-29(23(19)31)17-8-6-16(25)7-9-17/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyAUPMXEVKIIEDFR-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.90
Rot. Bonds6

About 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate

1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate (PubChem CID 5225414) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
PubChem CID5225414
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
SMILESCCCN1C(=O)C(c2c(CC)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)20(21(24(28)32)27-13-10-15(3)11-14-27)19-18(5-2)26-29(23(19)31)17-8-6-16(25)7-9-17/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyAUPMXEVKIIEDFR-UHFFFAOYSA-N
XLogP2.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
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
1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
CID 3880250
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
3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
CID 5135742
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
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-(3,4-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate?
The IUPAC name of 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) is 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate.
What is the SMILES notation for 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate?
The canonical SMILES for 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate is CCCN1C(=O)C(c2c(CC)nn(-c3ccc(Cl)cc3)c2[O-])=C([n+]2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate?
The InChIKey is AUPMXEVKIIEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-4-12-28-22(30)20(21(24(28)32)27-13-10-15(3)11-14-27)19-18(5-2)26-29(23(19)31)17-8-6-16(25)7-9-17/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate?
1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate has a molecular weight of 450.93 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate is sourced from PubChem (CID 5225414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).