1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone

C20H28N4O3S — CID 56550483

IUPAC1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)c1
InChIInChI=1S/C20H28N4O3S/c1-18(25)19-7-5-8-20(17-19)28(26,27)24-15-13-22(14-16-24)10-3-2-4-11-23-12-6-9-21-23/h5-9,12,17H,2-4,10-11,13-16H2,1H3
InChIKeyUWBQYIBPYXLSSR-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.26
Rot. Bonds9

About 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 56550483) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID56550483
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)c1
InChIInChI=1S/C20H28N4O3S/c1-18(25)19-7-5-8-20(17-19)28(26,27)24-15-13-22(14-16-24)10-3-2-4-11-23-12-6-9-21-23/h5-9,12,17H,2-4,10-11,13-16H2,1H3
InChIKeyUWBQYIBPYXLSSR-UHFFFAOYSA-N
XLogP2.26
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine
CID 56550328
1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 35320218
3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
CID 56550580
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620570
1-(3,5-difluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094992
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-pyrazol-1-ylbutanamide
CID 49319709
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 56550483) is 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)c1.
What is the InChIKey of 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is UWBQYIBPYXLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-18(25)19-7-5-8-20(17-19)28(26,27)24-15-13-22(14-16-24)10-3-2-4-11-23-12-6-9-21-23/h5-9,12,17H,2-4,10-11,13-16H2,1H3.
What are the key properties of 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 404.54 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 56550483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).