2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one

C12H14N2O3S — CID 118538412

IUPAC2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O
InChIInChI=1S/C12H14N2O3S/c1-8-11(13-14(2)12(8)15)9-4-6-10(7-5-9)18(3,16)17/h4-7,13H,1-3H3
InChIKeyIMFYYTYKWWYSEG-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.09
Rot. Bonds2

About 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one

2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one (PubChem CID 118538412) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one
PubChem CID118538412
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O
InChIInChI=1S/C12H14N2O3S/c1-8-11(13-14(2)12(8)15)9-4-6-10(7-5-9)18(3,16)17/h4-7,13H,1-3H3
InChIKeyIMFYYTYKWWYSEG-UHFFFAOYSA-N
XLogP1.09
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
4-[(4-Methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10519715
2-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380445
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
4-(4-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
CID 18409446
4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one
CID 18409503
4-[(5-Hydroxy-1-methyl-3-trifluoromethylpyrazol-4-yl)-methylsulfonyl]toluene
CID 68883932
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 161626763

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one (CID 118538412) is 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one is Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one?
The InChIKey is IMFYYTYKWWYSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-11(13-14(2)12(8)15)9-4-6-10(7-5-9)18(3,16)17/h4-7,13H,1-3H3.
What are the key properties of 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one has a molecular weight of 266.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118538412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).