2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone

C14H22N2OS — CID 105106219

IUPAC2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CCSC2)n1
InChIInChI=1S/C14H22N2OS/c1-3-13(4-2)16-7-5-12(15-16)9-14(17)11-6-8-18-10-11/h5,7,11,13H,3-4,6,8-10H2,1-2H3
InChIKeyNBWOTJKGTVKTTP-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.11
Rot. Bonds6

About 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone

2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone (PubChem CID 105106219) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone
PubChem CID105106219
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CCSC2)n1
InChIInChI=1S/C14H22N2OS/c1-3-13(4-2)16-7-5-12(15-16)9-14(17)11-6-8-18-10-11/h5,7,11,13H,3-4,6,8-10H2,1-2H3
InChIKeyNBWOTJKGTVKTTP-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone (CID 105106219) is 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)C2CCSC2)n1.
What is the InChIKey of 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone?
The InChIKey is NBWOTJKGTVKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-13(4-2)16-7-5-12(15-16)9-14(17)11-6-8-18-10-11/h5,7,11,13H,3-4,6,8-10H2,1-2H3.
What are the key properties of 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone?
2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone has a molecular weight of 266.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105106219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).