[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

C17H21N3O3S — CID 95382966

IUPAC[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCc1cnn([C@H]2CCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-10-18-20(11-13)15-6-4-8-19(12-15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m0/s1
InChIKeyXOAXRJQSJIJTRE-HNNXBMFYSA-N
MW347.44 g/mol
LogP2.07
Rot. Bonds3

About [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone

[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 95382966) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID95382966
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCc1cnn([C@H]2CCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-10-18-20(11-13)15-6-4-8-19(12-15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m0/s1
InChIKeyXOAXRJQSJIJTRE-HNNXBMFYSA-N
XLogP2.07
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881469
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 95282434
3-[3-(4-methylpyrazol-1-yl)pyrrolidine-1-carbonyl]benzamide
CID 136543844
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95352253
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95297967
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95286731
(5-bromofuran-3-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95280559
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
2-(3-hydroxyphenyl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 126772873
(4-methylsulfonylphenyl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158589

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 95382966) is [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is Cc1cnn([C@H]2CCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)c1.
What is the InChIKey of [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is XOAXRJQSJIJTRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-10-18-20(11-13)15-6-4-8-19(12-15)17(21)14-5-3-7-16(9-14)24(2,22)23/h3,5,7,9-11,15H,4,6,8,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 95382966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).