2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C12H19N3O3S — CID 95603863

IUPAC2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C12H19N3O3S/c1-2-19(17,18)10-12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,11H,2-3,5,8-10H2,1H3/t11-/m1/s1
InChIKeySDJXBUKDANULML-LLVKDONJSA-N
MW285.37 g/mol
LogP0.31
Rot. Bonds5

About 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 95603863) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID95603863
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C12H19N3O3S/c1-2-19(17,18)10-12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,11H,2-3,5,8-10H2,1H3/t11-/m1/s1
InChIKeySDJXBUKDANULML-LLVKDONJSA-N
XLogP0.31
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentylsulfonyl-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56802310
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
3-[methyl(propyl)amino]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95607640
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
[(2S)-1-ethylpiperidin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603872
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603521
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
[(2R)-1-propylpyrrolidin-2-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 129461598
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 95603863) is 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is CCS(=O)(=O)CC(=O)N1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SDJXBUKDANULML-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-19(17,18)10-12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,11H,2-3,5,8-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 285.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95603863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).