(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one

C15H25N3O3S — CID 95602974

IUPAC(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCc1cc(C)n(C[C@@H]2CCCCN2C(=O)[C@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C15H25N3O3S/c1-11-9-12(2)18(16-11)10-14-7-5-6-8-17(14)15(19)13(3)22(4,20)21/h9,13-14H,5-8,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyRTTQMKRJYGVEJO-KBPBESRZSA-N
MW327.45 g/mol
LogP1.31
Rot. Bonds4

About (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one

(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 95602974) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID95602974
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCc1cc(C)n(C[C@@H]2CCCCN2C(=O)[C@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C15H25N3O3S/c1-11-9-12(2)18(16-11)10-14-7-5-6-8-17(14)15(19)13(3)22(4,20)21/h9,13-14H,5-8,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyRTTQMKRJYGVEJO-KBPBESRZSA-N
XLogP1.31
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclopentyl-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95605944
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone
CID 95350973
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 56778992
(2R)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95978304
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95606132
[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 56778956
2-(tert-butylamino)-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95766721
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95602905
1-[2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 95766670
2-[(1S)-cyclopent-2-en-1-yl]-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95602913
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520556
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one (CID 95602974) is (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one is Cc1cc(C)n(C[C@@H]2CCCCN2C(=O)[C@H](C)S(C)(=O)=O)n1.
What is the InChIKey of (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is RTTQMKRJYGVEJO-KBPBESRZSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11-9-12(2)18(16-11)10-14-7-5-6-8-17(14)15(19)13(3)22(4,20)21/h9,13-14H,5-8,10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 327.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 95602974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).