3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole

C16H20BrClN2O — CID 64784959

IUPAC3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(COc2c(Br)cccc2CCl)n1
InChIInChI=1S/C16H20BrClN2O/c1-3-14(4-2)20-9-8-13(19-20)11-21-16-12(10-18)6-5-7-15(16)17/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeySDYPQRSYJOKLLZ-UHFFFAOYSA-N
MW371.71 g/mol
LogP5.32
Rot. Bonds7

About 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole

3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole (PubChem CID 64784959) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
PubChem CID64784959
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(COc2c(Br)cccc2CCl)n1
InChIInChI=1S/C16H20BrClN2O/c1-3-14(4-2)20-9-8-13(19-20)11-21-16-12(10-18)6-5-7-15(16)17/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeySDYPQRSYJOKLLZ-UHFFFAOYSA-N
XLogP5.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.71
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488
3-bromo-5-chloro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799431
3-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzaldehyde
CID 115955479
4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole
CID 107044094
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
2-[2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 107713285
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
1-(2-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 64785116
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridine
CID 112558733
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
[2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-3-chlorophenyl]methanamine
CID 115951901
5-bromo-4-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 103483064

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole?
The IUPAC name of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole (CID 64784959) is 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(COc2c(Br)cccc2CCl)n1.
What is the InChIKey of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole?
The InChIKey is SDYPQRSYJOKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-3-14(4-2)20-9-8-13(19-20)11-21-16-12(10-18)6-5-7-15(16)17/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole?
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole has a molecular weight of 371.71 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole is sourced from PubChem (CID 64784959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).