1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone

C17H21N3O3S — CID 97349663

IUPAC1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2CCC[C@@H](c3cn[nH]c3)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-12(21)13-5-6-17(24(2,22)23)16(8-13)20-7-3-4-14(11-20)15-9-18-19-10-15/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyCYXSZNVGMDVXPU-CQSZACIVSA-N
MW347.44 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone

1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone (PubChem CID 97349663) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone
PubChem CID97349663
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(N2CCC[C@@H](c3cn[nH]c3)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-12(21)13-5-6-17(24(2,22)23)16(8-13)20-7-3-4-14(11-20)15-9-18-19-10-15/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyCYXSZNVGMDVXPU-CQSZACIVSA-N
XLogP2.40
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methylsulfonyl-3-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]ethanone
CID 75476482
1-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-methylsulfonylphenyl]ethanone
CID 75476504
N-methyl-N-[2-oxo-2-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 97061042
propan-2-yl 2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-3-carboxylate
CID 75478041
1-(3,5-difluorophenyl)sulfonyl-3-(1H-pyrazol-4-yl)piperidine
CID 86769473
(3S,4S)-1-(5-acetyl-2-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063859
1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
CID 63845141
methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
CID 136542248
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
3-(1H-pyrazol-4-yl)pyrrolidine-1-carbaldehyde
CID 91576936
1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-4-methylsulfonylphenyl]ethanone
CID 133463109

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone (CID 97349663) is 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(N2CCC[C@@H](c3cn[nH]c3)C2)c1.
What is the InChIKey of 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone?
The InChIKey is CYXSZNVGMDVXPU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(21)13-5-6-17(24(2,22)23)16(8-13)20-7-3-4-14(11-20)15-9-18-19-10-15/h5-6,8-10,14H,3-4,7,11H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone?
1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfonyl-3-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 97349663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).