1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone

C22H24FN2O+ — CID 8877470

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone
SMILESCCCc1cc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H24FN2O/c1-4-7-18-10-12-24(13-11-18)15-22(26)19-14-16(2)25(17(19)3)21-9-6-5-8-20(21)23/h5-6,8-14H,4,7,15H2,1-3H3/q+1
InChIKeySDKVUMVYJKOUNR-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.36
Rot. Bonds6

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone (PubChem CID 8877470) has the molecular formula C22H24FN2O+ and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone
PubChem CID8877470
Molecular FormulaC22H24FN2O+
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone
SMILESCCCc1cc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIInChI=1S/C22H24FN2O/c1-4-7-18-10-12-24(13-11-18)15-22(26)19-14-16(2)25(17(19)3)21-9-6-5-8-20(21)23/h5-6,8-14H,4,7,15H2,1-3H3/q+1
InChIKeySDKVUMVYJKOUNR-UHFFFAOYSA-N
XLogP4.36
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830737
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 46532183
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 8864327
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864336
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 123307506
7-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534978
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 8864933

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone (CID 8877470) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone is CCCc1cc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone?
The InChIKey is SDKVUMVYJKOUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN2O/c1-4-7-18-10-12-24(13-11-18)15-22(26)19-14-16(2)25(17(19)3)21-9-6-5-8-20(21)23/h5-6,8-14H,4,7,15H2,1-3H3/q+1.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone has a molecular weight of 351.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8877470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).