4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole

C13H14Cl2N2O — CID 62126933

IUPAC4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2ccc(CCl)cc2Cl)cn1
InChIInChI=1S/C13H14Cl2N2O/c1-2-17-8-11(7-16-17)9-18-13-4-3-10(6-14)5-12(13)15/h3-5,7-8H,2,6,9H2,1H3
InChIKeyFEOMEMHHEHWKNH-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.87
Rot. Bonds5

About 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole

4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole (PubChem CID 62126933) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
PubChem CID62126933
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2ccc(CCl)cc2Cl)cn1
InChIInChI=1S/C13H14Cl2N2O/c1-2-17-8-11(7-16-17)9-18-13-4-3-10(6-14)5-12(13)15/h3-5,7-8H,2,6,9H2,1H3
InChIKeyFEOMEMHHEHWKNH-UHFFFAOYSA-N
XLogP3.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.87
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-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62127453
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
2-chloro-4-(chloromethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63535207
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
4-[(4-chlorophenoxy)methyl]-1-ethylpyrazole
CID 64764542
1-[3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]propan-2-amine
CID 63050307
2,3-dichloro-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
CID 62126886
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
CID 55147721
4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
CID 63214890
1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The IUPAC name of 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole (CID 62126933) is 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The canonical SMILES for 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole is CCn1cc(COc2ccc(CCl)cc2Cl)cn1.
What is the InChIKey of 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The InChIKey is FEOMEMHHEHWKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-2-17-8-11(7-16-17)9-18-13-4-3-10(6-14)5-12(13)15/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole has a molecular weight of 285.17 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole is sourced from PubChem (CID 62126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).