1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole

C15H13ClN2OS — CID 56561847

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole
SMILESClc1cccc(OCCn2ccc(-c3ccsc3)n2)c1
InChIInChI=1S/C15H13ClN2OS/c16-13-2-1-3-14(10-13)19-8-7-18-6-4-15(17-18)12-5-9-20-11-12/h1-6,9-11H,7-8H2
InChIKeyKOCJVCWNYIUPNG-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.34
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole

1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole (PubChem CID 56561847) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole
PubChem CID56561847
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole
SMILESClc1cccc(OCCn2ccc(-c3ccsc3)n2)c1
InChIInChI=1S/C15H13ClN2OS/c16-13-2-1-3-14(10-13)19-8-7-18-6-4-15(17-18)12-5-9-20-11-12/h1-6,9-11H,7-8H2
InChIKeyKOCJVCWNYIUPNG-UHFFFAOYSA-N
XLogP4.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole (CID 56561847) is 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole is Clc1cccc(OCCn2ccc(-c3ccsc3)n2)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The InChIKey is KOCJVCWNYIUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-13-2-1-3-14(10-13)19-8-7-18-6-4-15(17-18)12-5-9-20-11-12/h1-6,9-11H,7-8H2.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole?
1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole has a molecular weight of 304.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 56561847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).