2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine

C13H24N4O2S — CID 90884605

IUPAC2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CCc2ccn(CCN)n2)C1
InChIInChI=1S/C13H24N4O2S/c1-20(18,19)17-8-2-3-12(11-17)4-5-13-6-9-16(15-13)10-7-14/h6,9,12H,2-5,7-8,10-11,14H2,1H3
InChIKeyYGMCVASJFZLRIP-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.45
Rot. Bonds6

About 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine

2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine (PubChem CID 90884605) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine
PubChem CID90884605
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CCc2ccn(CCN)n2)C1
InChIInChI=1S/C13H24N4O2S/c1-20(18,19)17-8-2-3-12(11-17)4-5-13-6-9-16(15-13)10-7-14/h6,9,12H,2-5,7-8,10-11,14H2,1H3
InChIKeyYGMCVASJFZLRIP-UHFFFAOYSA-N
XLogP0.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine (CID 90884605) is 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine is CS(=O)(=O)N1CCCC(CCc2ccn(CCN)n2)C1.
What is the InChIKey of 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine?
The InChIKey is YGMCVASJFZLRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-20(18,19)17-8-2-3-12(11-17)4-5-13-6-9-16(15-13)10-7-14/h6,9,12H,2-5,7-8,10-11,14H2,1H3.
What are the key properties of 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine?
2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine has a molecular weight of 300.43 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 90884605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).