4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole

C12H13ClN2O — CID 105406127

IUPAC4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
SMILESCc1ccc(CCl)cc1Oc1cnn(C)c1
InChIInChI=1S/C12H13ClN2O/c1-9-3-4-10(6-13)5-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyWEOSNMHWICXGSA-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.26
Rot. Bonds3

About 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole

4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole (PubChem CID 105406127) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
PubChem CID105406127
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
SMILESCc1ccc(CCl)cc1Oc1cnn(C)c1
InChIInChI=1S/C12H13ClN2O/c1-9-3-4-10(6-13)5-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyWEOSNMHWICXGSA-UHFFFAOYSA-N
XLogP3.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole?
The IUPAC name of 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole (CID 105406127) is 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole?
The canonical SMILES for 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole is Cc1ccc(CCl)cc1Oc1cnn(C)c1.
What is the InChIKey of 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole?
The InChIKey is WEOSNMHWICXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-3-4-10(6-13)5-12(9)16-11-7-14-15(2)8-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole?
4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole has a molecular weight of 236.70 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole is sourced from PubChem (CID 105406127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).