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

C25H30N4O3S — CID 53078756

IUPAC1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-19-9-11-22(12-10-19)17-24(30)27-13-15-28(16-14-27)33(31,32)25-20(2)26-29(21(25)3)18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3
InChIKeyLDBWKLBWKMGCPW-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.93
Rot. Bonds6

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

1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 53078756) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID53078756
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-19-9-11-22(12-10-19)17-24(30)27-13-15-28(16-14-27)33(31,32)25-20(2)26-29(21(25)3)18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3
InChIKeyLDBWKLBWKMGCPW-UHFFFAOYSA-N
XLogP2.93
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 53078738
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 97044051
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 53078761
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 53078752
N-[2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 53078869
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139579
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 8668021
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139483

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 53078756) is 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is LDBWKLBWKMGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-19-9-11-22(12-10-19)17-24(30)27-13-15-28(16-14-27)33(31,32)25-20(2)26-29(21(25)3)18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3.
What are the key properties of 1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 466.61 g/mol, XLogP of 2.93, 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-methylphenyl)ethanone is sourced from PubChem (CID 53078756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).