(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone

C13H22N4O3S — CID 110328591

IUPAC(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)[nH]n2)CC1
InChIInChI=1S/C13H22N4O3S/c1-3-4-9-21(19,20)17-7-5-16(6-8-17)13(18)12-10-11(2)14-15-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyLPPITXASKRSXTL-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.61
Rot. Bonds5

About (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone

(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 110328591) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID110328591
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)[nH]n2)CC1
InChIInChI=1S/C13H22N4O3S/c1-3-4-9-21(19,20)17-7-5-16(6-8-17)13(18)12-10-11(2)14-15-12/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyLPPITXASKRSXTL-UHFFFAOYSA-N
XLogP0.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(4-propylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110804798
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
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CID 64523295
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
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(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
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1-[4-(5-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 78861980
N-(4-methylphenyl)sulfonyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carboxamide
CID 110328586
(5-methyl-1H-pyrazol-3-yl)-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110328631
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone (CID 110328591) is (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone is CCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)[nH]n2)CC1.
What is the InChIKey of (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is LPPITXASKRSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-4-9-21(19,20)17-7-5-16(6-8-17)13(18)12-10-11(2)14-15-12/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone?
(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 110328591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).