2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine

C11H21N3O2S — CID 81175995

IUPAC2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine
SMILESCCC(CC)n1ccc(CS(=O)(=O)CCN)n1
InChIInChI=1S/C11H21N3O2S/c1-3-11(4-2)14-7-5-10(13-14)9-17(15,16)8-6-12/h5,7,11H,3-4,6,8-9,12H2,1-2H3
InChIKeyIEFDFNWGHYLBGK-UHFFFAOYSA-N
MW259.38 g/mol
LogP1.12
Rot. Bonds7

About 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine

2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine (PubChem CID 81175995) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine
PubChem CID81175995
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine
SMILESCCC(CC)n1ccc(CS(=O)(=O)CCN)n1
InChIInChI=1S/C11H21N3O2S/c1-3-11(4-2)14-7-5-10(13-14)9-17(15,16)8-6-12/h5,7,11H,3-4,6,8-9,12H2,1-2H3
InChIKeyIEFDFNWGHYLBGK-UHFFFAOYSA-N
XLogP1.12
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine?
The IUPAC name of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine (CID 81175995) is 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine.
What is the SMILES notation for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine?
The canonical SMILES for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine is CCC(CC)n1ccc(CS(=O)(=O)CCN)n1.
What is the InChIKey of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine?
The InChIKey is IEFDFNWGHYLBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-11(4-2)14-7-5-10(13-14)9-17(15,16)8-6-12/h5,7,11H,3-4,6,8-9,12H2,1-2H3.
What are the key properties of 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine?
2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine has a molecular weight of 259.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfonyl]ethanamine is sourced from PubChem (CID 81175995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).