2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate

C11H18N4O4S — CID 28705107

IUPAC2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C11H18N4O4S/c1-8-11(9(2)13-12-8)20(18,19)15-5-3-14(4-6-15)7-10(16)17/h3-7H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyLBIBQTSTBUXHHR-UHFFFAOYSA-N
MW302.36 g/mol
LogP-3.33
Rot. Bonds4

About 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate (PubChem CID 28705107) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate
PubChem CID28705107
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C11H18N4O4S/c1-8-11(9(2)13-12-8)20(18,19)15-5-3-14(4-6-15)7-10(16)17/h3-7H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyLBIBQTSTBUXHHR-UHFFFAOYSA-N
XLogP-3.33
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-3.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
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1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
CID 63123861
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
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2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxyethanamine
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N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-2-ethylbutanamide
CID 108561912
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N'-hydroxypiperidine-4-carboximidamide
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1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108568165
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
cyclohexyl-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 110328647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate?
The IUPAC name of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate (CID 28705107) is 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate is Cc1n[nH]c(C)c1S(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate?
The InChIKey is LBIBQTSTBUXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-8-11(9(2)13-12-8)20(18,19)15-5-3-14(4-6-15)7-10(16)17/h3-7H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate?
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate has a molecular weight of 302.36 g/mol, XLogP of -3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 28705107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).