4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole

C13H15ClN2O — CID 62127453

IUPAC4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2cccc(CCl)c2)cn1
InChIInChI=1S/C13H15ClN2O/c1-2-16-9-12(8-15-16)10-17-13-5-3-4-11(6-13)7-14/h3-6,8-9H,2,7,10H2,1H3
InChIKeyFRYAEUDWIGNOFV-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.22
Rot. Bonds5

About 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole

4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole (PubChem CID 62127453) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
PubChem CID62127453
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2cccc(CCl)c2)cn1
InChIInChI=1S/C13H15ClN2O/c1-2-16-9-12(8-15-16)10-17-13-5-3-4-11(6-13)7-14/h3-6,8-9H,2,7,10H2,1H3
InChIKeyFRYAEUDWIGNOFV-UHFFFAOYSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.22
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

1-ethyl-4-[(3-ethylphenoxy)methyl]pyrazole
CID 64764003
[3-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanol
CID 62127102
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
1-[3-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 62125799
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
4-[(4-chlorophenoxy)methyl]-1-ethylpyrazole
CID 64764542
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 102723760
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
3-[[3-(chloromethyl)phenoxy]methyl]-5-methylpyridine
CID 102881690
3-[(1-ethylpyrazol-4-yl)methoxy]-5-methylphenol
CID 107679822
6-[(1-ethylpyrazol-4-yl)methoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63097085

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The IUPAC name of 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole (CID 62127453) is 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The canonical SMILES for 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole is CCn1cc(COc2cccc(CCl)c2)cn1.
What is the InChIKey of 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
The InChIKey is FRYAEUDWIGNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-16-9-12(8-15-16)10-17-13-5-3-4-11(6-13)7-14/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole?
4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole has a molecular weight of 250.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole is sourced from PubChem (CID 62127453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).