5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C17H12F3IN2O2S — CID 11562265

IUPAC5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3
InChIKeyNIUAGEVCVWHMTA-UHFFFAOYSA-N
MW492.26 g/mol
LogP4.57
Rot. Bonds3

About 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 11562265) has the molecular formula C17H12F3IN2O2S and a molecular weight of 492.26 g/mol. Its IUPAC name is 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID11562265
Molecular FormulaC17H12F3IN2O2S
Molecular Weight492.26 g/mol
Exact Mass491.96
IUPAC Name5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3
InChIKeyNIUAGEVCVWHMTA-UHFFFAOYSA-N
XLogP4.57
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 11562265) is 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1.
What is the InChIKey of 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is NIUAGEVCVWHMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3.
What are the key properties of 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 492.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 11562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).