(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C12H19N3O3S — CID 95603761

IUPAC(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)S(C)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-10(19(2,17)18)12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,10-11H,3,5,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeySKOQLXFACVFFIR-WDEREUQCSA-N
MW285.37 g/mol
LogP0.31
Rot. Bonds4

About (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95603761) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID95603761
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)S(C)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-10(19(2,17)18)12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,10-11H,3,5,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeySKOQLXFACVFFIR-WDEREUQCSA-N
XLogP0.31
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
(2S)-2-imidazol-1-yl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95354634
(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95603680
(2R)-2-methoxy-2-phenyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603784
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95603832
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95312596
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95348972
[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]hexan-2-yl]urea
CID 95603907
2-cyclopentylsulfonyl-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56802310
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95978298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 95603761) is (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@@H]1Cn1cccn1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SKOQLXFACVFFIR-WDEREUQCSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-10(19(2,17)18)12(16)15-8-3-5-11(15)9-14-7-4-6-13-14/h4,6-7,10-11H,3,5,8-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 285.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95603761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).