4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole

C13H15ClN2 — CID 82528707

IUPAC4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole
SMILESCCc1ccccc1-n1ncc(CCl)c1C
InChIInChI=1S/C13H15ClN2/c1-3-11-6-4-5-7-13(11)16-10(2)12(8-14)9-15-16/h4-7,9H,3,8H2,1-2H3
InChIKeyIRYPEQZHQLUPIM-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.48
Rot. Bonds3

About 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole

4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole (PubChem CID 82528707) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole
PubChem CID82528707
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole
SMILESCCc1ccccc1-n1ncc(CCl)c1C
InChIInChI=1S/C13H15ClN2/c1-3-11-6-4-5-7-13(11)16-10(2)12(8-14)9-15-16/h4-7,9H,3,8H2,1-2H3
InChIKeyIRYPEQZHQLUPIM-UHFFFAOYSA-N
XLogP3.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole (CID 82528707) is 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole is CCc1ccccc1-n1ncc(CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole?
The InChIKey is IRYPEQZHQLUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-3-11-6-4-5-7-13(11)16-10(2)12(8-14)9-15-16/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole?
4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole has a molecular weight of 234.73 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole is sourced from PubChem (CID 82528707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).