1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C16H27N3O3S — CID 131926660

IUPAC1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C16H27N3O3S/c1-12-15(13(2)18(3)17-12)7-8-16(20)19-9-5-6-14(10-19)11-23(4,21)22/h14H,5-11H2,1-4H3
InChIKeyWKOKAUBHFSQNSM-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.25
Rot. Bonds5

About 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 131926660) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID131926660
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C16H27N3O3S/c1-12-15(13(2)18(3)17-12)7-8-16(20)19-9-5-6-14(10-19)11-23(4,21)22/h14H,5-11H2,1-4H3
InChIKeyWKOKAUBHFSQNSM-UHFFFAOYSA-N
XLogP1.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 131926660) is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC(CS(C)(=O)=O)C1.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is WKOKAUBHFSQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-12-15(13(2)18(3)17-12)7-8-16(20)19-9-5-6-14(10-19)11-23(4,21)22/h14H,5-11H2,1-4H3.
What are the key properties of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 341.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 131926660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).