4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole

C14H17ClN2O — CID 107958672

IUPAC4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole
SMILESCCOc1ccc(-n2ncc(CCl)c2CC)cc1
InChIInChI=1S/C14H17ClN2O/c1-3-14-11(9-15)10-16-17(14)12-5-7-13(8-6-12)18-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyWWEALJXTXKFENZ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.57
Rot. Bonds5

About 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole

4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole (PubChem CID 107958672) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole
PubChem CID107958672
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole
SMILESCCOc1ccc(-n2ncc(CCl)c2CC)cc1
InChIInChI=1S/C14H17ClN2O/c1-3-14-11(9-15)10-16-17(14)12-5-7-13(8-6-12)18-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyWWEALJXTXKFENZ-UHFFFAOYSA-N
XLogP3.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.57
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-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole (CID 107958672) is 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole is CCOc1ccc(-n2ncc(CCl)c2CC)cc1.
What is the InChIKey of 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole?
The InChIKey is WWEALJXTXKFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-3-14-11(9-15)10-16-17(14)12-5-7-13(8-6-12)18-4-2/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole?
4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole has a molecular weight of 264.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole is sourced from PubChem (CID 107958672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).