3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine

C11H9F3IN3O2S — CID 121485081

IUPAC3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1cc(I)cn1
InChIInChI=1S/C11H9F3IN3O2S/c1-2-21(19,20)9-3-7(11(12,13)14)4-16-10(9)18-6-8(15)5-17-18/h3-6H,2H2,1H3
InChIKeySUHICRLCAYVQDW-UHFFFAOYSA-N
MW431.18 g/mol
LogP2.68
Rot. Bonds3

About 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine (PubChem CID 121485081) has the molecular formula C11H9F3IN3O2S and a molecular weight of 431.18 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
PubChem CID121485081
Molecular FormulaC11H9F3IN3O2S
Molecular Weight431.18 g/mol
Exact Mass430.94
IUPAC Name3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1cc(I)cn1
InChIInChI=1S/C11H9F3IN3O2S/c1-2-21(19,20)9-3-7(11(12,13)14)4-16-10(9)18-6-8(15)5-17-18/h3-6H,2H2,1H3
InChIKeySUHICRLCAYVQDW-UHFFFAOYSA-N
XLogP2.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine (CID 121485081) is 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1cc(I)cn1.
What is the InChIKey of 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is SUHICRLCAYVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3IN3O2S/c1-2-21(19,20)9-3-7(11(12,13)14)4-16-10(9)18-6-8(15)5-17-18/h3-6H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 431.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 121485081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).