1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone

C17H21N3O3S — CID 71781202

IUPAC1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(Cn3cccn3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14(21)16-4-2-5-17(12-16)24(22,23)20-10-6-15(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3
InChIKeyBUIGXGBBWLXGQB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.19
Rot. Bonds5

About 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 71781202) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID71781202
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(Cn3cccn3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14(21)16-4-2-5-17(12-16)24(22,23)20-10-6-15(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3
InChIKeyBUIGXGBBWLXGQB-UHFFFAOYSA-N
XLogP2.19
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 56550483
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
CID 71781189
1-ethylsulfonyl-4-(pyrazol-1-ylmethyl)piperidine
CID 90495378
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
1-[3-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 121163402
4-(pyrazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71781207
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 71781202) is 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(Cn3cccn3)CC2)c1.
What is the InChIKey of 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is BUIGXGBBWLXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-14(21)16-4-2-5-17(12-16)24(22,23)20-10-6-15(7-11-20)13-19-9-3-8-18-19/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3.
What are the key properties of 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 71781202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).