1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H22N2OS — CID 114976174

IUPAC1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cc(C)c(C)s2)n1
InChIInChI=1S/C16H22N2OS/c1-5-14(6-2)18-8-7-13(17-18)10-15(19)16-9-11(3)12(4)20-16/h7-9,14H,5-6,10H2,1-4H3
InChIKeyDGCHWRVOOSYLCX-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.35
Rot. Bonds6

About 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 114976174) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID114976174
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cc(C)c(C)s2)n1
InChIInChI=1S/C16H22N2OS/c1-5-14(6-2)18-8-7-13(17-18)10-15(19)16-9-11(3)12(4)20-16/h7-9,14H,5-6,10H2,1-4H3
InChIKeyDGCHWRVOOSYLCX-UHFFFAOYSA-N
XLogP4.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 114976174) is 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2cc(C)c(C)s2)n1.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is DGCHWRVOOSYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-5-14(6-2)18-8-7-13(17-18)10-15(19)16-9-11(3)12(4)20-16/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 290.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114976174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).