tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate

C14H23IN2O6S — CID 170434588

IUPACtert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate
SMILESCC(C)Oc1nn(CC(=O)OC(C)(C)C)c(COS(C)(=O)=O)c1I
InChIInChI=1S/C14H23IN2O6S/c1-9(2)22-13-12(15)10(8-21-24(6,19)20)17(16-13)7-11(18)23-14(3,4)5/h9H,7-8H2,1-6H3
InChIKeyVTMNOTUEYZVGCN-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.09
Rot. Bonds7

About tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate

tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate (PubChem CID 170434588) has the molecular formula C14H23IN2O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate
PubChem CID170434588
Molecular FormulaC14H23IN2O6S
Molecular Weight474.32 g/mol
Exact Mass474.03
IUPAC Nametert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate
SMILESCC(C)Oc1nn(CC(=O)OC(C)(C)C)c(COS(C)(=O)=O)c1I
InChIInChI=1S/C14H23IN2O6S/c1-9(2)22-13-12(15)10(8-21-24(6,19)20)17(16-13)7-11(18)23-14(3,4)5/h9H,7-8H2,1-6H3
InChIKeyVTMNOTUEYZVGCN-UHFFFAOYSA-N
XLogP2.09
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.09
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 tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate (CID 170434588) is tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate is CC(C)Oc1nn(CC(=O)OC(C)(C)C)c(COS(C)(=O)=O)c1I.
What is the InChIKey of tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate?
The InChIKey is VTMNOTUEYZVGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O6S/c1-9(2)22-13-12(15)10(8-21-24(6,19)20)17(16-13)7-11(18)23-14(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate?
tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate has a molecular weight of 474.32 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-iodo-5-(methylsulfonyloxymethyl)-3-propan-2-yloxypyrazol-1-yl]acetate is sourced from PubChem (CID 170434588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).