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

C17H21N3O3S — CID 118740377

IUPAC(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCCC2c2[nH]ncc2S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O3S/c1-12-6-5-7-13(10-12)17(21)20-9-4-3-8-14(20)16-15(11-18-19-16)24(2,22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOEGQATKLFBWPEF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.49
Rot. Bonds3

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

(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 118740377) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID118740377
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCCC2c2[nH]ncc2S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O3S/c1-12-6-5-7-13(10-12)17(21)20-9-4-3-8-14(20)16-15(11-18-19-16)24(2,22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOEGQATKLFBWPEF-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
5-(2-methylpropyl)-N-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 71998560
(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
[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 118740347
[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 118740351

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 118740377) is (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCCCC2c2[nH]ncc2S(C)(=O)=O)c1.
What is the InChIKey of (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is OEGQATKLFBWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-6-5-7-13(10-12)17(21)20-9-4-3-8-14(20)16-15(11-18-19-16)24(2,22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118740377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).