3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole

C13H16N2O2S — CID 6464030

IUPAC3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C13H16N2O2S/c1-9-5-7-13(8-6-9)18(16,17)15-12(4)10(2)11(3)14-15/h5-8H,1-4H3
InChIKeyZHQFLLFBCHMUAN-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.35
Rot. Bonds2

About 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole

3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 6464030) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID6464030
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C13H16N2O2S/c1-9-5-7-13(8-6-9)18(16,17)15-12(4)10(2)11(3)14-15/h5-8H,1-4H3
InChIKeyZHQFLLFBCHMUAN-UHFFFAOYSA-N
XLogP2.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole (CID 6464030) is 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2nc(C)c(C)c2C)cc1.
What is the InChIKey of 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is ZHQFLLFBCHMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-5-7-13(8-6-9)18(16,17)15-12(4)10(2)11(3)14-15/h5-8H,1-4H3.
What are the key properties of 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole?
3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 264.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 6464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).