1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate

C24H23ClN4O3 — CID 4262443

IUPAC1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCCCN1C(=O)C(c2c(C)nn(-c3cccc(Cl)c3)c2[O-])=C([n+]2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-5-10-28-22(30)20(21(24(28)32)27-11-9-14(2)15(3)13-27)19-16(4)26-29(23(19)31)18-8-6-7-17(25)12-18/h6-9,11-13H,5,10H2,1-4H3
InChIKeyJOMXUAVLYCCEDG-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.96
Rot. Bonds5

About 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate

1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate (PubChem CID 4262443) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
PubChem CID4262443
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
SMILESCCCN1C(=O)C(c2c(C)nn(-c3cccc(Cl)c3)c2[O-])=C([n+]2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-5-10-28-22(30)20(21(24(28)32)27-11-9-14(2)15(3)13-27)19-16(4)26-29(23(19)31)18-8-6-7-17(25)12-18/h6-9,11-13H,5,10H2,1-4H3
InChIKeyJOMXUAVLYCCEDG-UHFFFAOYSA-N
XLogP2.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.96
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

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-(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-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
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-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
CID 5225414
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-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5028054
1-(3-chlorophenyl)-4-[1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3948049
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate?
The IUPAC name of 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) is 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate is CCCN1C(=O)C(c2c(C)nn(-c3cccc(Cl)c3)c2[O-])=C([n+]2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate?
The InChIKey is JOMXUAVLYCCEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-5-10-28-22(30)20(21(24(28)32)27-11-9-14(2)15(3)13-27)19-16(4)26-29(23(19)31)18-8-6-7-17(25)12-18/h6-9,11-13H,5,10H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate?
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate has a molecular weight of 450.93 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate is sourced from PubChem (CID 4262443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).