1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

C17H24N4OS — CID 52907386

IUPAC1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C17H24N4OS/c1-14-12-15(2)21(18-14)10-7-19-5-8-20(9-6-19)17(22)13-16-4-3-11-23-16/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyAQCNHJRBIRUBMY-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.95
Rot. Bonds5

About 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 52907386) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID52907386
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C17H24N4OS/c1-14-12-15(2)21(18-14)10-7-19-5-8-20(9-6-19)17(22)13-16-4-3-11-23-16/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyAQCNHJRBIRUBMY-UHFFFAOYSA-N
XLogP1.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 52907386) is 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is Cc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is AQCNHJRBIRUBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-14-12-15(2)21(18-14)10-7-19-5-8-20(9-6-19)17(22)13-16-4-3-11-23-16/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 332.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 52907386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).