3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole

C12H14N2O4S2 — CID 6459197

IUPAC3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C12H14N2O4S2/c1-9-7-10(2)14(13-9)20(17,18)12-6-4-5-11(8-12)19(3,15)16/h4-8H,1-3H3
InChIKeyIMWGIKAUZWLSHY-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.14
Rot. Bonds3

About 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole

3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole (PubChem CID 6459197) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole
PubChem CID6459197
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C12H14N2O4S2/c1-9-7-10(2)14(13-9)20(17,18)12-6-4-5-11(8-12)19(3,15)16/h4-8H,1-3H3
InChIKeyIMWGIKAUZWLSHY-UHFFFAOYSA-N
XLogP1.14
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3655474
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1-(4-chloro-3-methylphenyl)sulfonyl-3,5-dimethylpyrazole
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1-(4-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
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1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
CID 762298
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3-methylsulfonylbenzenesulfonamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole (CID 6459197) is 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole is Cc1cc(C)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole?
The InChIKey is IMWGIKAUZWLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-9-7-10(2)14(13-9)20(17,18)12-6-4-5-11(8-12)19(3,15)16/h4-8H,1-3H3.
What are the key properties of 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole?
3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole has a molecular weight of 314.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole is sourced from PubChem (CID 6459197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).