2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone

C16H20N2O2 — CID 17170104

IUPAC2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCCc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C16H20N2O2/c1-5-14-6-8-15(9-7-14)20-10-16(19)18-13(4)11(2)12(3)17-18/h6-9H,5,10H2,1-4H3
InChIKeyBVNWJPLFAZKSMF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone

2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone (PubChem CID 17170104) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone
PubChem CID17170104
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCCc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C16H20N2O2/c1-5-14-6-8-15(9-7-14)20-10-16(19)18-13(4)11(2)12(3)17-18/h6-9H,5,10H2,1-4H3
InChIKeyBVNWJPLFAZKSMF-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone (CID 17170104) is 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone is CCc1ccc(OCC(=O)n2nc(C)c(C)c2C)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The InChIKey is BVNWJPLFAZKSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-14-6-8-15(9-7-14)20-10-16(19)18-13(4)11(2)12(3)17-18/h6-9H,5,10H2,1-4H3.
What are the key properties of 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone?
2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone has a molecular weight of 272.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-1-(3,4,5-trimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 17170104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).