1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C24H28N4O3S — CID 32648600

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24(29)26-13-15-27(16-14-26)32(30,31)18-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3
InChIKeyHXFKMEBBBJMPJD-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.71
Rot. Bonds6

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 32648600) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID32648600
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H28N4O3S/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24(29)26-13-15-27(16-14-26)32(30,31)18-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3
InChIKeyHXFKMEBBBJMPJD-UHFFFAOYSA-N
XLogP2.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38117210
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349914
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55757476
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 32648600) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is HXFKMEBBBJMPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24(29)26-13-15-27(16-14-26)32(30,31)18-21-9-5-3-6-10-21/h3-12H,13-18H2,1-2H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 452.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 32648600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).