2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C13H20F2N4O3S — CID 48673873

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20F2N4O3S/c1-9-11(10(2)19(16-9)13(14)15)8-12(20)17-4-6-18(7-5-17)23(3,21)22/h13H,4-8H2,1-3H3
InChIKeySSWDWIXQWUCLLH-UHFFFAOYSA-N
MW350.39 g/mol
LogP0.54
Rot. Bonds4

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 48673873) has the molecular formula C13H20F2N4O3S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID48673873
Molecular FormulaC13H20F2N4O3S
Molecular Weight350.39 g/mol
Exact Mass350.12
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20F2N4O3S/c1-9-11(10(2)19(16-9)13(14)15)8-12(20)17-4-6-18(7-5-17)23(3,21)22/h13H,4-8H2,1-3H3
InChIKeySSWDWIXQWUCLLH-UHFFFAOYSA-N
XLogP0.54
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 45817000
N-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 45885370
N-[[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 45885391
N-(1-ethylsulfonylpiperidin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47021107
2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-(methylsulfonyl)piperazin-1-yl)ethanone
CID 45503121
1-Thiomorpholin-4-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 45828456
N-butylsulfonyl-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 71970260
N-Ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)methyl]-4,4-difluoro-1-(1-methanesulfonylazetidin-3-YL)pyrrolidine-2-carboxamide
CID 132435869
2-[4,5-Dimethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 70851830
1-(4-Acetylpiperazin-1-yl)-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 48650847
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-piperidin-1-ylpropyl)acetamide
CID 48661806
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
CID 48693109

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 48673873) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is SSWDWIXQWUCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O3S/c1-9-11(10(2)19(16-9)13(14)15)8-12(20)17-4-6-18(7-5-17)23(3,21)22/h13H,4-8H2,1-3H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 350.39 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 48673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).