4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole

C13H16N2O2S — CID 126828715

IUPAC4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole
SMILESCc1ccc(S(=O)(=O)CCc2cn[nH]c2)cc1C
InChIInChI=1S/C13H16N2O2S/c1-10-3-4-13(7-11(10)2)18(16,17)6-5-12-8-14-15-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,14,15)
InChIKeySEUVXBCHTCQSOL-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.04
Rot. Bonds4

About 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole

4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole (PubChem CID 126828715) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole
PubChem CID126828715
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole
SMILESCc1ccc(S(=O)(=O)CCc2cn[nH]c2)cc1C
InChIInChI=1S/C13H16N2O2S/c1-10-3-4-13(7-11(10)2)18(16,17)6-5-12-8-14-15-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,14,15)
InChIKeySEUVXBCHTCQSOL-UHFFFAOYSA-N
XLogP2.04
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole (CID 126828715) is 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole is Cc1ccc(S(=O)(=O)CCc2cn[nH]c2)cc1C.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole?
The InChIKey is SEUVXBCHTCQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-3-4-13(7-11(10)2)18(16,17)6-5-12-8-14-15-9-12/h3-4,7-9H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole?
4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole has a molecular weight of 264.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole is sourced from PubChem (CID 126828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).