2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one

C12H14N2O5S — CID 13399571

IUPAC2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(S(=O)(=O)N2N=C(C)CC2=O)cc1OC
InChIInChI=1S/C12H14N2O5S/c1-8-6-12(15)14(13-8)20(16,17)9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3
InChIKeyCKZAAURHYIYMHL-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.00
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one

2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one (PubChem CID 13399571) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one
PubChem CID13399571
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(S(=O)(=O)N2N=C(C)CC2=O)cc1OC
InChIInChI=1S/C12H14N2O5S/c1-8-6-12(15)14(13-8)20(16,17)9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3
InChIKeyCKZAAURHYIYMHL-UHFFFAOYSA-N
XLogP1.00
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
CID 102109813
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 1088778
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110603064
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one (CID 13399571) is 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one is COc1ccc(S(=O)(=O)N2N=C(C)CC2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one?
The InChIKey is CKZAAURHYIYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8-6-12(15)14(13-8)20(16,17)9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one?
2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one has a molecular weight of 298.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 13399571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).