3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole

C10H8I2N2O2S — CID 10254290

IUPAC3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c(I)n2)cc1
InChIInChI=1S/C10H8I2N2O2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(11)10(12)13-14/h2-6H,1H3
InChIKeySTRLQEYNLRBOEN-UHFFFAOYSA-N
MW474.06 g/mol
LogP2.64
Rot. Bonds2

About 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole

3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 10254290) has the molecular formula C10H8I2N2O2S and a molecular weight of 474.06 g/mol. Its IUPAC name is 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID10254290
Molecular FormulaC10H8I2N2O2S
Molecular Weight474.06 g/mol
Exact Mass473.84
IUPAC Name3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c(I)n2)cc1
InChIInChI=1S/C10H8I2N2O2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(11)10(12)13-14/h2-6H,1H3
InChIKeySTRLQEYNLRBOEN-UHFFFAOYSA-N
XLogP2.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.06
LogP ≤ 52.64
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 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole (CID 10254290) is 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2cc(I)c(I)n2)cc1.
What is the InChIKey of 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is STRLQEYNLRBOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8I2N2O2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(11)10(12)13-14/h2-6H,1H3.
What are the key properties of 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole?
3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 474.06 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diiodo-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 10254290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).