(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

C17H21N3O3S — CID 155899923

IUPAC(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCC(c2[nH]ncc2S(C)(=O)=O)C1
InChIInChI=1S/C17H21N3O3S/c1-12-6-3-4-8-14(12)17(21)20-9-5-7-13(11-20)16-15(10-18-19-16)24(2,22)23/h3-4,6,8,10,13H,5,7,9,11H2,1-2H3,(H,18,19)
InChIKeyCFETXOVOWDTNSZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.14
Rot. Bonds3

About (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 155899923) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID155899923
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCC(c2[nH]ncc2S(C)(=O)=O)C1
InChIInChI=1S/C17H21N3O3S/c1-12-6-3-4-8-14(12)17(21)20-9-5-7-13(11-20)16-15(10-18-19-16)24(2,22)23/h3-4,6,8,10,13H,5,7,9,11H2,1-2H3,(H,18,19)
InChIKeyCFETXOVOWDTNSZ-UHFFFAOYSA-N
XLogP2.14
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155567408
[4-(methylthio)phenyl][1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methanone
CID 16190426
[2-(methylthio)phenyl][1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone
CID 16191080
3,4-dihydro-1H-isoquinolin-2-yl-[3-(4-propan-2-ylsulfonylphenyl)-1H-pyrazol-5-yl]methanone
CID 168292556
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
4-[(isobutylamino)sulfonyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
CID 70740470
(3-(4-fluorophenyl)-1H-pyrazol-5-yl)(4-(isobutylsulfonyl)piperidin-1-yl)methanone
CID 76148510
N,N-Dimethyl-3-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]-1H-pyrazole-4-carboxamide
CID 92557990
5-[1-(benzenesulfonyl)piperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605973
N,N-Dimethyl-3-[1-(4-methylbenzenesulfonyl)piperidin-3-YL]-1H-pyrazole-4-carboxamide
CID 110247163

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 155899923) is (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1ccccc1C(=O)N1CCCC(c2[nH]ncc2S(C)(=O)=O)C1.
What is the InChIKey of (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is CFETXOVOWDTNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-6-3-4-8-14(12)17(21)20-9-5-7-13(11-20)16-15(10-18-19-16)24(2,22)23/h3-4,6,8,10,13H,5,7,9,11H2,1-2H3,(H,18,19).
What are the key properties of (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 155899923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).