1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone

C11H6BrCl3N2O2 — CID 1009620

IUPAC1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone
SMILESO=C(COc1c(Cl)cc(Cl)cc1Cl)n1cc(Br)cn1
InChIInChI=1S/C11H6BrCl3N2O2/c12-6-3-16-17(4-6)10(18)5-19-11-8(14)1-7(13)2-9(11)15/h1-4H,5H2
InChIKeyVOEHGAOIACJVTO-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.32
Rot. Bonds3

About 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone

1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone (PubChem CID 1009620) has the molecular formula C11H6BrCl3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone
PubChem CID1009620
Molecular FormulaC11H6BrCl3N2O2
Molecular Weight384.44 g/mol
Exact Mass381.87
IUPAC Name1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone
SMILESO=C(COc1c(Cl)cc(Cl)cc1Cl)n1cc(Br)cn1
InChIInChI=1S/C11H6BrCl3N2O2/c12-6-3-16-17(4-6)10(18)5-19-11-8(14)1-7(13)2-9(11)15/h1-4H,5H2
InChIKeyVOEHGAOIACJVTO-UHFFFAOYSA-N
XLogP4.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone (CID 1009620) is 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone is O=C(COc1c(Cl)cc(Cl)cc1Cl)n1cc(Br)cn1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone?
The InChIKey is VOEHGAOIACJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl3N2O2/c12-6-3-16-17(4-6)10(18)5-19-11-8(14)1-7(13)2-9(11)15/h1-4H,5H2.
What are the key properties of 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone?
1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone has a molecular weight of 384.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-2-(2,4,6-trichlorophenoxy)ethanone is sourced from PubChem (CID 1009620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).