4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole

C12H12Br2N2O — CID 62125859

IUPAC4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
SMILESCn1cc(COc2ccc(Br)cc2CBr)cn1
InChIInChI=1S/C12H12Br2N2O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,5,8H2,1H3
InChIKeyZNCISFOOBOFTHG-UHFFFAOYSA-N
MW360.05 g/mol
LogP3.66
Rot. Bonds4

About 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole

4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole (PubChem CID 62125859) has the molecular formula C12H12Br2N2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
PubChem CID62125859
Molecular FormulaC12H12Br2N2O
Molecular Weight360.05 g/mol
Exact Mass357.93
IUPAC Name4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
SMILESCn1cc(COc2ccc(Br)cc2CBr)cn1
InChIInChI=1S/C12H12Br2N2O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,5,8H2,1H3
InChIKeyZNCISFOOBOFTHG-UHFFFAOYSA-N
XLogP3.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 53.66
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

4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
4-[(2-bromo-5-fluorophenoxy)methyl]-1-methylpyrazole
CID 81496538
N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62126870
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
4-bromo-2-(bromomethyl)-1-[(3-methoxyphenyl)methoxy]benzene
CID 43141621
1-[5-methyl-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 60890187
5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000419
1-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole
CID 78959342

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole (CID 62125859) is 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole is Cn1cc(COc2ccc(Br)cc2CBr)cn1.
What is the InChIKey of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole?
The InChIKey is ZNCISFOOBOFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O/c1-16-7-9(6-15-16)8-17-12-3-2-11(14)4-10(12)5-13/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole?
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole has a molecular weight of 360.05 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole is sourced from PubChem (CID 62125859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).