4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate

C22H19FN4O3 — CID 4007893

IUPAC4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
SMILESCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C22H19FN4O3/c1-13(2)26-20(28)18(19(22(26)30)25-11-5-4-6-12-25)17-14(3)24-27(21(17)29)16-9-7-15(23)8-10-16/h4-13H,1-3H3
InChIKeyKWALLBNFRIOWLS-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.83
Rot. Bonds4

About 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate

4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate (PubChem CID 4007893) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate.

Molecular Properties

Compound Name4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
PubChem CID4007893
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
SMILESCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C22H19FN4O3/c1-13(2)26-20(28)18(19(22(26)30)25-11-5-4-6-12-25)17-14(3)24-27(21(17)29)16-9-7-15(23)8-10-16/h4-13H,1-3H3
InChIKeyKWALLBNFRIOWLS-UHFFFAOYSA-N
XLogP1.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.83
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

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
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4005126
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
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
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-(4-fluorophenyl)-4-[1-(3-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3927051
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 4029928
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-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The IUPAC name of 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) is 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate.
What is the SMILES notation for 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The canonical SMILES for 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate is Cc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O.
What is the InChIKey of 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
The InChIKey is KWALLBNFRIOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-13(2)26-20(28)18(19(22(26)30)25-11-5-4-6-12-25)17-14(3)24-27(21(17)29)16-9-7-15(23)8-10-16/h4-13H,1-3H3.
What are the key properties of 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate?
4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate has a molecular weight of 406.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate is sourced from PubChem (CID 4007893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).