5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole

C15H19ClN2O3 — CID 21082222

IUPAC5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole
SMILESCCn1nc(-c2cc(OC)c(OC)c(OC)c2)cc1CCl
InChIInChI=1S/C15H19ClN2O3/c1-5-18-11(9-16)8-12(17-18)10-6-13(19-2)15(21-4)14(7-10)20-3/h6-8H,5,9H2,1-4H3
InChIKeyBYIJMGATSHXREM-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.33
Rot. Bonds6

About 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole

5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole (PubChem CID 21082222) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole
PubChem CID21082222
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole
SMILESCCn1nc(-c2cc(OC)c(OC)c(OC)c2)cc1CCl
InChIInChI=1S/C15H19ClN2O3/c1-5-18-11(9-16)8-12(17-18)10-6-13(19-2)15(21-4)14(7-10)20-3/h6-8H,5,9H2,1-4H3
InChIKeyBYIJMGATSHXREM-UHFFFAOYSA-N
XLogP3.33
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole (CID 21082222) is 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole is CCn1nc(-c2cc(OC)c(OC)c(OC)c2)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole?
The InChIKey is BYIJMGATSHXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-5-18-11(9-16)8-12(17-18)10-6-13(19-2)15(21-4)14(7-10)20-3/h6-8H,5,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole?
5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole has a molecular weight of 310.78 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-(3,4,5-trimethoxyphenyl)pyrazole is sourced from PubChem (CID 21082222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).