3-iodo-1-(2-propylsulfonylethyl)pyrazole

C8H13IN2O2S — CID 106735165

IUPAC3-iodo-1-(2-propylsulfonylethyl)pyrazole
SMILESCCCS(=O)(=O)CCn1ccc(I)n1
InChIInChI=1S/C8H13IN2O2S/c1-2-6-14(12,13)7-5-11-4-3-8(9)10-11/h3-4H,2,5-7H2,1H3
InChIKeyOAXMJHIJTZWMTM-UHFFFAOYSA-N
MW328.18 g/mol
LogP1.31
Rot. Bonds5

About 3-iodo-1-(2-propylsulfonylethyl)pyrazole

3-iodo-1-(2-propylsulfonylethyl)pyrazole (PubChem CID 106735165) has the molecular formula C8H13IN2O2S and a molecular weight of 328.18 g/mol. Its IUPAC name is 3-iodo-1-(2-propylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name3-iodo-1-(2-propylsulfonylethyl)pyrazole
PubChem CID106735165
Molecular FormulaC8H13IN2O2S
Molecular Weight328.18 g/mol
Exact Mass327.97
IUPAC Name3-iodo-1-(2-propylsulfonylethyl)pyrazole
SMILESCCCS(=O)(=O)CCn1ccc(I)n1
InChIInChI=1S/C8H13IN2O2S/c1-2-6-14(12,13)7-5-11-4-3-8(9)10-11/h3-4H,2,5-7H2,1H3
InChIKeyOAXMJHIJTZWMTM-UHFFFAOYSA-N
XLogP1.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 51.31
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-iodo-1-(2-propylsulfonylethyl)pyrazole?
The IUPAC name of 3-iodo-1-(2-propylsulfonylethyl)pyrazole (CID 106735165) is 3-iodo-1-(2-propylsulfonylethyl)pyrazole.
What is the SMILES notation for 3-iodo-1-(2-propylsulfonylethyl)pyrazole?
The canonical SMILES for 3-iodo-1-(2-propylsulfonylethyl)pyrazole is CCCS(=O)(=O)CCn1ccc(I)n1.
What is the InChIKey of 3-iodo-1-(2-propylsulfonylethyl)pyrazole?
The InChIKey is OAXMJHIJTZWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2O2S/c1-2-6-14(12,13)7-5-11-4-3-8(9)10-11/h3-4H,2,5-7H2,1H3.
What are the key properties of 3-iodo-1-(2-propylsulfonylethyl)pyrazole?
3-iodo-1-(2-propylsulfonylethyl)pyrazole has a molecular weight of 328.18 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(2-propylsulfonylethyl)pyrazole is sourced from PubChem (CID 106735165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).