2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile

C14H24IN3O3Si — CID 172573659

IUPAC2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(OCC#N)c(I)c1CO
InChIInChI=1S/C14H24IN3O3Si/c1-14(2,3)22(4,5)21-9-7-18-11(10-19)12(15)13(17-18)20-8-6-16/h19H,7-10H2,1-5H3
InChIKeyZZIHOPQAUFXXEZ-UHFFFAOYSA-N
MW437.35 g/mol
LogP2.90
Rot. Bonds7

About 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile

2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile (PubChem CID 172573659) has the molecular formula C14H24IN3O3Si and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile
PubChem CID172573659
Molecular FormulaC14H24IN3O3Si
Molecular Weight437.35 g/mol
Exact Mass437.06
IUPAC Name2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(OCC#N)c(I)c1CO
InChIInChI=1S/C14H24IN3O3Si/c1-14(2,3)22(4,5)21-9-7-18-11(10-19)12(15)13(17-18)20-8-6-16/h19H,7-10H2,1-5H3
InChIKeyZZIHOPQAUFXXEZ-UHFFFAOYSA-N
XLogP2.90
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-4-iodopyrazol-5-yl]methanol
CID 172573565
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(1-methylsulfonylpiperidin-4-yl)oxypyrazol-3-yl]methanol
CID 170618563
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypyrazol-3-yl]methanol
CID 170618593
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-methylpyrazol-3-yl]methanol
CID 170617962
[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-ethoxy-4-iodopyrazol-3-yl]methanol
CID 174156310
[(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]methyl-propan-2-ylamino]propan-2-yl] methanesulfonate
CID 175965825
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloropyrazol-4-amine
CID 165385908
2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]but-3-yn-2-ol
CID 131746830
tert-butyl-[[4-iodo-1-(2-methoxyethyl)-5-methylpyrazol-3-yl]methoxy]-dimethylsilane
CID 151953755
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethoxypyrazole-5-carboxylate
CID 170618769
tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-iodo-3-propan-2-yloxypyrazol-1-yl]acetate
CID 170618031
tert-butyl-[2-(4-iodopyrazol-1-yl)ethoxy]-dimethylsilane
CID 164547420

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile?
The IUPAC name of 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile (CID 172573659) is 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile is CC(C)(C)[Si](C)(C)OCCn1nc(OCC#N)c(I)c1CO.
What is the InChIKey of 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile?
The InChIKey is ZZIHOPQAUFXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN3O3Si/c1-14(2,3)22(4,5)21-9-7-18-11(10-19)12(15)13(17-18)20-8-6-16/h19H,7-10H2,1-5H3.
What are the key properties of 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile?
2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile has a molecular weight of 437.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(hydroxymethyl)-4-iodopyrazol-3-yl]oxyacetonitrile is sourced from PubChem (CID 172573659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).