1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate

C24H23ClN4O3 — CID 3905279

IUPAC1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(CCC)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-3-9-18-19(23(31)29(26-18)17-11-8-10-16(25)15-17)20-21(27-13-6-5-7-14-27)24(32)28(12-4-2)22(20)30/h5-8,10-11,13-15H,3-4,9,12H2,1-2H3
InChIKeyDTKGCLWOQJUTNA-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.99
Rot. Bonds7

About 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate

1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate (PubChem CID 3905279) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
PubChem CID3905279
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(CCC)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-3-9-18-19(23(31)29(26-18)17-11-8-10-16(25)15-17)20-21(27-13-6-5-7-14-27)24(32)28(12-4-2)22(20)30/h5-8,10-11,13-15H,3-4,9,12H2,1-2H3
InChIKeyDTKGCLWOQJUTNA-UHFFFAOYSA-N
XLogP2.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.99
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-[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-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
CID 4262443
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-(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-(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-[1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 4565968
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3999486
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
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)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
CID 4656354

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate (CID 3905279) is 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate is CCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(CCC)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate?
The InChIKey is DTKGCLWOQJUTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-3-9-18-19(23(31)29(26-18)17-11-8-10-16(25)15-17)20-21(27-13-6-5-7-14-27)24(32)28(12-4-2)22(20)30/h5-8,10-11,13-15H,3-4,9,12H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate?
1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate has a molecular weight of 450.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate is sourced from PubChem (CID 3905279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).