4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole

C13H14BrClN2O — CID 114068060

IUPAC4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2c(Cl)cccc2CBr)cn1
InChIInChI=1S/C13H14BrClN2O/c1-9(2)17-8-11(7-16-17)18-13-10(6-14)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3
InChIKeyLYZHVHHZLYKIMH-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.80
Rot. Bonds4

About 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole

4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole (PubChem CID 114068060) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
PubChem CID114068060
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2c(Cl)cccc2CBr)cn1
InChIInChI=1S/C13H14BrClN2O/c1-9(2)17-8-11(7-16-17)18-13-10(6-14)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3
InChIKeyLYZHVHHZLYKIMH-UHFFFAOYSA-N
XLogP4.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 54.80
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

2-[2-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804277
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
3-(chloromethyl)-2-(1-propan-2-ylpyrazol-4-yl)oxypyridine
CID 116802722
2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile
CID 114067965
2,4-dichloro-6-(1-propan-2-ylpyrazol-4-yl)oxy-1,3,5-triazine
CID 116801169
1-(bromomethyl)-3-chloro-2-(2-propan-2-ylphenoxy)benzene
CID 114067986
3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
CID 114067267
[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxy-4-pyridinyl]methanamine
CID 114929125
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804290
[5-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxy-3-pyridinyl]methanamine
CID 116803066
[2-(1-propan-2-ylpyrazol-4-yl)oxyquinolin-4-yl]methanamine
CID 116800179
1-[3-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 114079106

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole (CID 114068060) is 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole is CC(C)n1cc(Oc2c(Cl)cccc2CBr)cn1.
What is the InChIKey of 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole?
The InChIKey is LYZHVHHZLYKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-9(2)17-8-11(7-16-17)18-13-10(6-14)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole?
4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole has a molecular weight of 329.63 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole is sourced from PubChem (CID 114068060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).