2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one

C13H21N3OS — CID 84591246

IUPAC2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one
SMILESCCC(SC)C(=O)N1CCC(n2cccn2)CC1
InChIInChI=1S/C13H21N3OS/c1-3-12(18-2)13(17)15-9-5-11(6-10-15)16-8-4-7-14-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
InChIKeyADBIHCBUDPOQBF-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.19
Rot. Bonds4

About 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one

2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 84591246) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one
PubChem CID84591246
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one
SMILESCCC(SC)C(=O)N1CCC(n2cccn2)CC1
InChIInChI=1S/C13H21N3OS/c1-3-12(18-2)13(17)15-9-5-11(6-10-15)16-8-4-7-14-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
InChIKeyADBIHCBUDPOQBF-UHFFFAOYSA-N
XLogP2.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one (CID 84591246) is 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one is CCC(SC)C(=O)N1CCC(n2cccn2)CC1.
What is the InChIKey of 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is ADBIHCBUDPOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-12(18-2)13(17)15-9-5-11(6-10-15)16-8-4-7-14-16/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3.
What are the key properties of 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one?
2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 267.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 84591246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).