2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C16H26N4O3S — CID 91921486

IUPAC2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)n1
InChIInChI=1S/C16H26N4O3S/c1-13-3-8-19(17-13)12-16(21)18-7-4-15(11-18)14-5-9-20(10-6-14)24(2,22)23/h3,8,14-15H,4-7,9-12H2,1-2H3
InChIKeyJECYUPBGKSUJNM-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.71
Rot. Bonds4

About 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91921486) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID91921486
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)n1
InChIInChI=1S/C16H26N4O3S/c1-13-3-8-19(17-13)12-16(21)18-7-4-15(11-18)14-5-9-20(10-6-14)24(2,22)23/h3,8,14-15H,4-7,9-12H2,1-2H3
InChIKeyJECYUPBGKSUJNM-UHFFFAOYSA-N
XLogP0.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 91921486) is 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is Cc1ccn(CC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JECYUPBGKSUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-13-3-8-19(17-13)12-16(21)18-7-4-15(11-18)14-5-9-20(10-6-14)24(2,22)23/h3,8,14-15H,4-7,9-12H2,1-2H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91921486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).