2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

C20H28N4OS — CID 52907364

IUPAC2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(CCn3cccn3)CC2)cc1
InChIInChI=1S/C20H28N4OS/c1-17(2)26-19-6-4-18(5-7-19)16-20(25)23-13-10-22(11-14-23)12-15-24-9-3-8-21-24/h3-9,17H,10-16H2,1-2H3
InChIKeyWWCOHDFXKROVKS-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.77
Rot. Bonds7

About 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 52907364) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID52907364
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(CCn3cccn3)CC2)cc1
InChIInChI=1S/C20H28N4OS/c1-17(2)26-19-6-4-18(5-7-19)16-20(25)23-13-10-22(11-14-23)12-15-24-9-3-8-21-24/h3-9,17H,10-16H2,1-2H3
InChIKeyWWCOHDFXKROVKS-UHFFFAOYSA-N
XLogP2.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-((4-fluorophenyl)thio)ethanone
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(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
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(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
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1-[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
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2-(4-(isopropylthio)phenyl)-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71808039
1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (CID 52907364) is 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is CC(C)Sc1ccc(CC(=O)N2CCN(CCn3cccn3)CC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is WWCOHDFXKROVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-17(2)26-19-6-4-18(5-7-19)16-20(25)23-13-10-22(11-14-23)12-15-24-9-3-8-21-24/h3-9,17H,10-16H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 372.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52907364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).