1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one

C27H46N2O3Si2 — CID 140502414

IUPAC1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCc1cn(COCC[Si](C)(C)C)nc1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H46N2O3Si2/c1-27(2,3)34(7,8)32-18-17-24-21-29(22-31-19-20-33(4,5)6)28-26(24)25(30)16-12-15-23-13-10-9-11-14-23/h9-11,13-14,21H,12,15-20,22H2,1-8H3
InChIKeyIQMXBACSKOYTIE-UHFFFAOYSA-N
MW502.85 g/mol
LogP6.97
Rot. Bonds14

About 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one (PubChem CID 140502414) has the molecular formula C27H46N2O3Si2 and a molecular weight of 502.85 g/mol. Its IUPAC name is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one
PubChem CID140502414
Molecular FormulaC27H46N2O3Si2
Molecular Weight502.85 g/mol
Exact Mass502.30
IUPAC Name1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCc1cn(COCC[Si](C)(C)C)nc1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H46N2O3Si2/c1-27(2,3)34(7,8)32-18-17-24-21-29(22-31-19-20-33(4,5)6)28-26(24)25(30)16-12-15-23-13-10-9-11-14-23/h9-11,13-14,21H,12,15-20,22H2,1-8H3
InChIKeyIQMXBACSKOYTIE-UHFFFAOYSA-N
XLogP6.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632649
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632643
2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylic acid
CID 175824202
7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 171404429
tert-butyl-dimethyl-[2-(4-triphenylsilylphenyl)ethoxy]silane
CID 58097772
3-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]-4-phenylmethoxyphenyl]propanoic acid
CID 24823856
tert-butyl-[(7S)-7-fluoro-9-phenylnonoxy]-dimethylsilane
CID 135068187
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one (CID 140502414) is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one is CC(C)(C)[Si](C)(C)OCCc1cn(COCC[Si](C)(C)C)nc1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one?
The InChIKey is IQMXBACSKOYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3Si2/c1-27(2,3)34(7,8)32-18-17-24-21-29(22-31-19-20-33(4,5)6)28-26(24)25(30)16-12-15-23-13-10-9-11-14-23/h9-11,13-14,21H,12,15-20,22H2,1-8H3.
What are the key properties of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one?
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one has a molecular weight of 502.85 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 140502414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).