1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone

C18H19FN4O — CID 2608718

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O/c1-13-9-17(18(24)10-22-12-20-11-21-22)14(2)23(13)8-7-15-3-5-16(19)6-4-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeySSEUNDCJSQFFLG-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.96
Rot. Bonds6

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

1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 2608718) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID2608718
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O/c1-13-9-17(18(24)10-22-12-20-11-21-22)14(2)23(13)8-7-15-3-5-16(19)6-4-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeySSEUNDCJSQFFLG-UHFFFAOYSA-N
XLogP2.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 2608718) is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is SSEUNDCJSQFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-13-9-17(18(24)10-22-12-20-11-21-22)14(2)23(13)8-7-15-3-5-16(19)6-4-15/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 326.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 2608718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).