1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone

C12H19N3O3S — CID 79623164

IUPAC1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C12H19N3O3S/c1-10(16)12-6-13-14(9-12)7-11-4-3-5-15(8-11)19(2,17)18/h6,9,11H,3-5,7-8H2,1-2H3
InChIKeyWVFUHXVITCXUTM-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.76
Rot. Bonds4

About 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone

1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone (PubChem CID 79623164) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
PubChem CID79623164
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C12H19N3O3S/c1-10(16)12-6-13-14(9-12)7-11-4-3-5-15(8-11)19(2,17)18/h6,9,11H,3-5,7-8H2,1-2H3
InChIKeyWVFUHXVITCXUTM-UHFFFAOYSA-N
XLogP0.76
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
1-[1-(cyclopentylmethyl)pyrazol-4-yl]ethanone
CID 62727814
N-[[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 79619913
1-[1-[[(3S)-oxan-3-yl]methyl]pyrazol-4-yl]ethanone
CID 129498995
1-[1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]ethanone
CID 129368054
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79622809
methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate
CID 79613124
1-[1-(cyclobutylmethyl)pyrazol-4-yl]propan-1-one
CID 65462054
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227548

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone (CID 79623164) is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(CC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is WVFUHXVITCXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-10(16)12-6-13-14(9-12)7-11-4-3-5-15(8-11)19(2,17)18/h6,9,11H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone?
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 285.37 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 79623164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).