4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole

C11H10Cl2N2O — CID 116793035

IUPAC4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole
SMILESCn1cc(Oc2ccc(CCl)cc2Cl)cn1
InChIInChI=1S/C11H10Cl2N2O/c1-15-7-9(6-14-15)16-11-3-2-8(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3
InChIKeyWTYKFVGAWPJDDB-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.60
Rot. Bonds3

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

4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole (PubChem CID 116793035) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole
PubChem CID116793035
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole
SMILESCn1cc(Oc2ccc(CCl)cc2Cl)cn1
InChIInChI=1S/C11H10Cl2N2O/c1-15-7-9(6-14-15)16-11-3-2-8(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3
InChIKeyWTYKFVGAWPJDDB-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.60
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-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
CID 105406127
1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 116793012
(1R)-1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893471
4-[4-(bromomethyl)-2-methylphenoxy]-1-methylpyrazole
CID 107089225
[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methanol
CID 116801961
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
3-chloro-2-(chloromethyl)-6-(1-methylpyrazol-4-yl)oxypyridine
CID 116793288
[4-(1-methylpyrazol-4-yl)oxy-3-(trifluoromethyl)phenyl]methanol
CID 116793015
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-2-amine
CID 116802209
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116802102
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804291

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole?
The IUPAC name of 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole (CID 116793035) is 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole?
The canonical SMILES for 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole is Cn1cc(Oc2ccc(CCl)cc2Cl)cn1.
What is the InChIKey of 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole?
The InChIKey is WTYKFVGAWPJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-15-7-9(6-14-15)16-11-3-2-8(5-12)4-10(11)13/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole?
4-[2-chloro-4-(chloromethyl)phenoxy]-1-methylpyrazole has a molecular weight of 257.12 g/mol, XLogP of 3.60, 3 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]-1-methylpyrazole is sourced from PubChem (CID 116793035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).