3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine

C15H14IN3O2S — CID 69137113

IUPAC3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine
SMILESCc1ccc(S(=O)(=O)CCn2nc(I)c3cccnc32)cc1
InChIInChI=1S/C15H14IN3O2S/c1-11-4-6-12(7-5-11)22(20,21)10-9-19-15-13(14(16)18-19)3-2-8-17-15/h2-8H,9-10H2,1H3
InChIKeyKCNDKGYXQATJHL-UHFFFAOYSA-N
MW427.27 g/mol
LogP2.82
Rot. Bonds4

About 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine

3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine (PubChem CID 69137113) has the molecular formula C15H14IN3O2S and a molecular weight of 427.27 g/mol. Its IUPAC name is 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine
PubChem CID69137113
Molecular FormulaC15H14IN3O2S
Molecular Weight427.27 g/mol
Exact Mass426.99
IUPAC Name3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine
SMILESCc1ccc(S(=O)(=O)CCn2nc(I)c3cccnc32)cc1
InChIInChI=1S/C15H14IN3O2S/c1-11-4-6-12(7-5-11)22(20,21)10-9-19-15-13(14(16)18-19)3-2-8-17-15/h2-8H,9-10H2,1H3
InChIKeyKCNDKGYXQATJHL-UHFFFAOYSA-N
XLogP2.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 52.82
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-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine (CID 69137113) is 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine is Cc1ccc(S(=O)(=O)CCn2nc(I)c3cccnc32)cc1.
What is the InChIKey of 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine?
The InChIKey is KCNDKGYXQATJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O2S/c1-11-4-6-12(7-5-11)22(20,21)10-9-19-15-13(14(16)18-19)3-2-8-17-15/h2-8H,9-10H2,1H3.
What are the key properties of 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine?
3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine has a molecular weight of 427.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[2-(4-methylphenyl)sulfonylethyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 69137113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).