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

C19H26N4O3S — CID 110366706

IUPAC1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)c1
InChIInChI=1S/C19H26N4O3S/c1-13-5-6-17(14(2)11-13)18(24)12-22-7-9-23(10-8-22)27(25,26)19-15(3)20-21-16(19)4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21)
InChIKeyLKMSUAAUJWPWKI-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.83
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (PubChem CID 110366706) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
PubChem CID110366706
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)c1
InChIInChI=1S/C19H26N4O3S/c1-13-5-6-17(14(2)11-13)18(24)12-22-7-9-23(10-8-22)27(25,26)19-15(3)20-21-16(19)4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21)
InChIKeyLKMSUAAUJWPWKI-UHFFFAOYSA-N
XLogP1.83
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
CID 144761169
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (CID 110366706) is 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is Cc1ccc(C(=O)CN2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The InChIKey is LKMSUAAUJWPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13-5-6-17(14(2)11-13)18(24)12-22-7-9-23(10-8-22)27(25,26)19-15(3)20-21-16(19)4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21).
What are the key properties of 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).