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

C15H25N3O3S — CID 56801183

IUPAC2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)CCS(=O)(=O)CC(=O)N1CCCC1c1cnn(C)c1
InChIInChI=1S/C15H25N3O3S/c1-12(2)6-8-22(20,21)11-15(19)18-7-4-5-14(18)13-9-16-17(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyBUACAOXLKMNZNM-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.54
Rot. Bonds6

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

2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56801183) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID56801183
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)CCS(=O)(=O)CC(=O)N1CCCC1c1cnn(C)c1
InChIInChI=1S/C15H25N3O3S/c1-12(2)6-8-22(20,21)11-15(19)18-7-4-5-14(18)13-9-16-17(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyBUACAOXLKMNZNM-UHFFFAOYSA-N
XLogP1.54
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 56801183) is 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is CC(C)CCS(=O)(=O)CC(=O)N1CCCC1c1cnn(C)c1.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is BUACAOXLKMNZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-12(2)6-8-22(20,21)11-15(19)18-7-4-5-14(18)13-9-16-17(3)10-13/h9-10,12,14H,4-8,11H2,1-3H3.
What are the key properties of 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 327.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56801183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).