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

C19H35IN2O4Si — CID 170618031

IUPACtert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate
SMILESCC(C)Oc1nn(CC(=O)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c1I
InChIInChI=1S/C19H35IN2O4Si/c1-13(2)25-17-16(20)14(12-24-27(9,10)19(6,7)8)22(21-17)11-15(23)26-18(3,4)5/h13H,11-12H2,1-10H3
InChIKeyDBRBBKOTKLUHGB-UHFFFAOYSA-N
MW510.49 g/mol
LogP5.14
Rot. Bonds7

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

tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate (PubChem CID 170618031) has the molecular formula C19H35IN2O4Si and a molecular weight of 510.49 g/mol. Its IUPAC name is tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate
PubChem CID170618031
Molecular FormulaC19H35IN2O4Si
Molecular Weight510.49 g/mol
Exact Mass510.14
IUPAC Nametert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate
SMILESCC(C)Oc1nn(CC(=O)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c1I
InChIInChI=1S/C19H35IN2O4Si/c1-13(2)25-17-16(20)14(12-24-27(9,10)19(6,7)8)22(21-17)11-15(23)26-18(3,4)5/h13H,11-12H2,1-10H3
InChIKeyDBRBBKOTKLUHGB-UHFFFAOYSA-N
XLogP5.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate (CID 170618031) is tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate is CC(C)Oc1nn(CC(=O)OC(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c1I.
What is the InChIKey of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate?
The InChIKey is DBRBBKOTKLUHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35IN2O4Si/c1-13(2)25-17-16(20)14(12-24-27(9,10)19(6,7)8)22(21-17)11-15(23)26-18(3,4)5/h13H,11-12H2,1-10H3.
What are the key properties of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate?
tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate has a molecular weight of 510.49 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate is sourced from PubChem (CID 170618031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).