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

C14H16BrClN2O — CID 64771488

IUPAC3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2c(Br)cccc2CCl)n1
InChIInChI=1S/C14H16BrClN2O/c1-10(2)18-7-6-12(17-18)9-19-14-11(8-16)4-3-5-13(14)15/h3-7,10H,8-9H2,1-2H3
InChIKeyQRFLSTYRJLWZSQ-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.54
Rot. Bonds5

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

3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole (PubChem CID 64771488) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
PubChem CID64771488
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2c(Br)cccc2CCl)n1
InChIInChI=1S/C14H16BrClN2O/c1-10(2)18-7-6-12(17-18)9-19-14-11(8-16)4-3-5-13(14)15/h3-7,10H,8-9H2,1-2H3
InChIKeyQRFLSTYRJLWZSQ-UHFFFAOYSA-N
XLogP4.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.54
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-pentan-3-ylpyrazole
CID 64784959
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
4-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-methyltriazole
CID 107044094
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
3-[[4-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772205
2-[3-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64772454
N-[[3-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115953319
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
CID 167914860
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772922

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole (CID 64771488) is 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(COc2c(Br)cccc2CCl)n1.
What is the InChIKey of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The InChIKey is QRFLSTYRJLWZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-10(2)18-7-6-12(17-18)9-19-14-11(8-16)4-3-5-13(14)15/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole has a molecular weight of 343.65 g/mol, XLogP of 4.54, 5 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-propan-2-ylpyrazole is sourced from PubChem (CID 64771488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).