4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole

C15H19BrN2O2 — CID 103003729

IUPAC4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
SMILESCCOc1cc(CBr)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C15H19BrN2O2/c1-3-19-15-8-12(9-16)4-5-14(15)20-7-6-13-10-17-18(2)11-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyOSOXLAPQCHJFAC-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole

4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole (PubChem CID 103003729) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
PubChem CID103003729
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
SMILESCCOc1cc(CBr)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C15H19BrN2O2/c1-3-19-15-8-12(9-16)4-5-14(15)20-7-6-13-10-17-18(2)11-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyOSOXLAPQCHJFAC-UHFFFAOYSA-N
XLogP3.34
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
N-[[4-methoxy-3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999613
[3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999740
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912624
1-methyl-4-[2-(2-propan-2-ylphenoxy)ethyl]pyrazole
CID 103016128
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
[4-[2-(1-methylpyrazol-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]methanol
CID 103003528
[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 103003530

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole (CID 103003729) is 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole is CCOc1cc(CBr)ccc1OCCc1cnn(C)c1.
What is the InChIKey of 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole?
The InChIKey is OSOXLAPQCHJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-3-19-15-8-12(9-16)4-5-14(15)20-7-6-13-10-17-18(2)11-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole?
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole has a molecular weight of 339.23 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).