1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole

C17H18N2OS — CID 56561949

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
SMILESCc1cccc(C)c1OCCn1ccc(-c2ccsc2)n1
InChIInChI=1S/C17H18N2OS/c1-13-4-3-5-14(2)17(13)20-10-9-19-8-6-16(18-19)15-7-11-21-12-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLOPWLILPWAUEFF-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.31
Rot. Bonds5

About 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole

1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole (PubChem CID 56561949) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
PubChem CID56561949
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole
SMILESCc1cccc(C)c1OCCn1ccc(-c2ccsc2)n1
InChIInChI=1S/C17H18N2OS/c1-13-4-3-5-14(2)17(13)20-10-9-19-8-6-16(18-19)15-7-11-21-12-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLOPWLILPWAUEFF-UHFFFAOYSA-N
XLogP4.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole (CID 56561949) is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole is Cc1cccc(C)c1OCCn1ccc(-c2ccsc2)n1.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole?
The InChIKey is LOPWLILPWAUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-4-3-5-14(2)17(13)20-10-9-19-8-6-16(18-19)15-7-11-21-12-15/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole?
1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole has a molecular weight of 298.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 56561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).