3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole

C13H14N2O2S — CID 5389252

IUPAC3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C13H14N2O2S/c1-11-10-12(2)15(14-11)18(16,17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
InChIKeyXSAMPDYYLMBKCE-CMDGGOBGSA-N
MW262.33 g/mol
LogP2.35
Rot. Bonds3

About 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole

3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole (PubChem CID 5389252) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole
PubChem CID5389252
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C13H14N2O2S/c1-11-10-12(2)15(14-11)18(16,17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
InChIKeyXSAMPDYYLMBKCE-CMDGGOBGSA-N
XLogP2.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole (CID 5389252) is 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole is Cc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole?
The InChIKey is XSAMPDYYLMBKCE-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-11-10-12(2)15(14-11)18(16,17)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+.
What are the key properties of 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole?
3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole has a molecular weight of 262.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(E)-2-phenylethenyl]sulfonylpyrazole is sourced from PubChem (CID 5389252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).