5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole

C10H13F3N2O2S — CID 167823655

IUPAC5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole
SMILESC/C=C/CS(=O)(=O)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C10H13F3N2O2S/c1-3-4-5-18(16,17)7-8-6-9(10(11,12)13)14-15(8)2/h3-4,6H,5,7H2,1-2H3/b4-3+
InChIKeyZEGYMUZHQNNNDO-ONEGZZNKSA-N
MW282.29 g/mol
LogP1.93
Rot. Bonds4

About 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole

5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 167823655) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID167823655
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole
SMILESC/C=C/CS(=O)(=O)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C10H13F3N2O2S/c1-3-4-5-18(16,17)7-8-6-9(10(11,12)13)14-15(8)2/h3-4,6H,5,7H2,1-2H3/b4-3+
InChIKeyZEGYMUZHQNNNDO-ONEGZZNKSA-N
XLogP1.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole (CID 167823655) is 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole is C/C=C/CS(=O)(=O)Cc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZEGYMUZHQNNNDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-4-5-18(16,17)7-8-6-9(10(11,12)13)14-15(8)2/h3-4,6H,5,7H2,1-2H3/b4-3+.
What are the key properties of 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole?
5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 282.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167823655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).