1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one

C13H22N4O3S — CID 131936506

IUPAC1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)Cn2cccn2)CC1
InChIInChI=1S/C13H22N4O3S/c1-3-21(19,20)17-9-7-15(8-10-17)13(18)12(2)11-16-6-4-5-14-16/h4-6,12H,3,7-11H2,1-2H3
InChIKeyLSJNMPVNISBMPM-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.01
Rot. Bonds5

About 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one

1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 131936506) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID131936506
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)Cn2cccn2)CC1
InChIInChI=1S/C13H22N4O3S/c1-3-21(19,20)17-9-7-15(8-10-17)13(18)12(2)11-16-6-4-5-14-16/h4-6,12H,3,7-11H2,1-2H3
InChIKeyLSJNMPVNISBMPM-UHFFFAOYSA-N
XLogP0.01
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70733976
4-methylsulfonyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 94102189
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325276
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70779423
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70725620
1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 72851264
(2S)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 97143967

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 131936506) is 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one is CCS(=O)(=O)N1CCN(C(=O)C(C)Cn2cccn2)CC1.
What is the InChIKey of 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is LSJNMPVNISBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-21(19,20)17-9-7-15(8-10-17)13(18)12(2)11-16-6-4-5-14-16/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one?
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 314.41 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 131936506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).