2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone

C13H12FIN2O — CID 114029880

IUPAC2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(F)cc2I)cn1
InChIInChI=1S/C13H12FIN2O/c1-2-17-8-9(7-16-17)5-13(18)11-4-3-10(14)6-12(11)15/h3-4,6-8H,2,5H2,1H3
InChIKeyYYBBRFYQHQAGAD-UHFFFAOYSA-N
MW358.15 g/mol
LogP3.07
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone

2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone (PubChem CID 114029880) has the molecular formula C13H12FIN2O and a molecular weight of 358.15 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone
PubChem CID114029880
Molecular FormulaC13H12FIN2O
Molecular Weight358.15 g/mol
Exact Mass358.00
IUPAC Name2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(F)cc2I)cn1
InChIInChI=1S/C13H12FIN2O/c1-2-17-8-9(7-16-17)5-13(18)11-4-3-10(14)6-12(11)15/h3-4,6-8H,2,5H2,1H3
InChIKeyYYBBRFYQHQAGAD-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 64713085
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1-(2,3-dimethylphenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965367
1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965452
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
2-(2,5-dimethylphenyl)-1-(4-fluoro-2-iodophenyl)ethanone
CID 114029336
(1-ethylpyrazol-4-yl)-(5-fluoro-2-methylphenyl)methanone
CID 62387419
1-(6-bromonaphthalen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965347
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(2,5-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126967554
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone (CID 114029880) is 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone is CCn1cc(CC(=O)c2ccc(F)cc2I)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone?
The InChIKey is YYBBRFYQHQAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O/c1-2-17-8-9(7-16-17)5-13(18)11-4-3-10(14)6-12(11)15/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone?
2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone has a molecular weight of 358.15 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone is sourced from PubChem (CID 114029880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).