ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate

C11H17IN2O6S — CID 170434525

IUPACethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(OCC)c(I)c1COS(C)(=O)=O
InChIInChI=1S/C11H17IN2O6S/c1-4-18-9(15)6-14-8(7-20-21(3,16)17)10(12)11(13-14)19-5-2/h4-7H2,1-3H3
InChIKeyROPPXCRZISCDAR-UHFFFAOYSA-N
MW432.24 g/mol
LogP0.93
Rot. Bonds8

About ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate

ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate (PubChem CID 170434525) has the molecular formula C11H17IN2O6S and a molecular weight of 432.24 g/mol. Its IUPAC name is ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate
PubChem CID170434525
Molecular FormulaC11H17IN2O6S
Molecular Weight432.24 g/mol
Exact Mass431.99
IUPAC Nameethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(OCC)c(I)c1COS(C)(=O)=O
InChIInChI=1S/C11H17IN2O6S/c1-4-18-9(15)6-14-8(7-20-21(3,16)17)10(12)11(13-14)19-5-2/h4-7H2,1-3H3
InChIKeyROPPXCRZISCDAR-UHFFFAOYSA-N
XLogP0.93
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate (CID 170434525) is ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(OCC)c(I)c1COS(C)(=O)=O.
What is the InChIKey of ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate?
The InChIKey is ROPPXCRZISCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O6S/c1-4-18-9(15)6-14-8(7-20-21(3,16)17)10(12)11(13-14)19-5-2/h4-7H2,1-3H3.
What are the key properties of ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate?
ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate has a molecular weight of 432.24 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethoxy-4-iodo-5-(methylsulfonyloxymethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 170434525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).