[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone

C16H20N4O6S — CID 108568165

IUPAC[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H20N4O6S/c1-9-15(10(2)18-17-9)27(25,26)20-5-3-19(4-6-20)16(24)11-7-12(21)14(23)13(22)8-11/h7-8,21-23H,3-6H2,1-2H3,(H,17,18)
InChIKeyXJDOMONYYKUWRD-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.29
Rot. Bonds3

About [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone (PubChem CID 108568165) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
PubChem CID108568165
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H20N4O6S/c1-9-15(10(2)18-17-9)27(25,26)20-5-3-19(4-6-20)16(24)11-7-12(21)14(23)13(22)8-11/h7-8,21-23H,3-6H2,1-2H3,(H,17,18)
InChIKeyXJDOMONYYKUWRD-UHFFFAOYSA-N
XLogP0.29
TPSA147.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805343
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91816881
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
cyclohexyl-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 110328647
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone (CID 108568165) is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The InChIKey is XJDOMONYYKUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-9-15(10(2)18-17-9)27(25,26)20-5-3-19(4-6-20)16(24)11-7-12(21)14(23)13(22)8-11/h7-8,21-23H,3-6H2,1-2H3,(H,17,18).
What are the key properties of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone has a molecular weight of 396.43 g/mol, XLogP of 0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 108568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).