1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone

C24H27ClN4O3S — CID 53078738

IUPAC1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O3S/c1-18-24(19(2)29(26-18)17-21-6-4-3-5-7-21)33(31,32)28-14-12-27(13-15-28)23(30)16-20-8-10-22(25)11-9-20/h3-11H,12-17H2,1-2H3
InChIKeyOAWCEHJXWIVSEJ-UHFFFAOYSA-N
MW487.03 g/mol
LogP3.28
Rot. Bonds6

About 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone

1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 53078738) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID53078738
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O3S/c1-18-24(19(2)29(26-18)17-21-6-4-3-5-7-21)33(31,32)28-14-12-27(13-15-28)23(30)16-20-8-10-22(25)11-9-20/h3-11H,12-17H2,1-2H3
InChIKeyOAWCEHJXWIVSEJ-UHFFFAOYSA-N
XLogP3.28
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone (CID 53078738) is 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is OAWCEHJXWIVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-18-24(19(2)29(26-18)17-21-6-4-3-5-7-21)33(31,32)28-14-12-27(13-15-28)23(30)16-20-8-10-22(25)11-9-20/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone?
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 487.03 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 53078738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).