tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol

C28H55ClN4O3Si2 — CID 162255149

IUPACtert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCCCCn1nccc1CCl.CC(C)(C)[Si](C)(C)OCCCCn1nccc1CO
InChIInChI=1S/C14H27ClN2OSi.C14H28N2O2Si/c1-14(2,3)19(4,5)18-11-7-6-10-17-13(12-15)8-9-16-17;1-14(2,3)19(4,5)18-11-7-6-10-16-13(12-17)8-9-15-16/h8-9H,6-7,10-12H2,1-5H3;8-9,17H,6-7,10-12H2,1-5H3
InChIKeyZYMOFCZUAURVRI-UHFFFAOYSA-N
MW587.40 g/mol
LogP7.60
Rot. Bonds14

About tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol

tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol (PubChem CID 162255149) has the molecular formula C28H55ClN4O3Si2 and a molecular weight of 587.40 g/mol. Its IUPAC name is tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Nametert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol
PubChem CID162255149
Molecular FormulaC28H55ClN4O3Si2
Molecular Weight587.40 g/mol
Exact Mass586.35
IUPAC Nametert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OCCCCn1nccc1CCl.CC(C)(C)[Si](C)(C)OCCCCn1nccc1CO
InChIInChI=1S/C14H27ClN2OSi.C14H28N2O2Si/c1-14(2,3)19(4,5)18-11-7-6-10-17-13(12-15)8-9-16-17;1-14(2,3)19(4,5)18-11-7-6-10-16-13(12-17)8-9-15-16/h8-9H,6-7,10-12H2,1-5H3;8-9,17H,6-7,10-12H2,1-5H3
InChIKeyZYMOFCZUAURVRI-UHFFFAOYSA-N
XLogP7.60
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.40
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(hydroxymethyl)pyrazol-1-yl]propan-1-ol
CID 156694771
[2-(2-methoxyethyl)pyrazol-3-yl]methanol
CID 118157229
[2-[2-(2-methoxyethoxy)ethyl]pyrazol-3-yl]methanol
CID 118157025
tert-butyl-[4-(4,6-dihydrothieno[3,4-d]pyrazol-1-yl)butoxy]-dimethylsilane
CID 15419182
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
10-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuteriodecan-1-ol
CID 102212924
22-[tert-butyl(dimethyl)silyl]oxydocosan-1-ol
CID 15229755
8-[tert-butyl(dimethyl)silyl]oxyoctan-1-ol
CID 11043515
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]isoindole-1,3-dione
CID 159105396

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol?
The IUPAC name of tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol (CID 162255149) is tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol.
What is the SMILES notation for tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol?
The canonical SMILES for tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol is CC(C)(C)[Si](C)(C)OCCCCn1nccc1CCl.CC(C)(C)[Si](C)(C)OCCCCn1nccc1CO.
What is the InChIKey of tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol?
The InChIKey is ZYMOFCZUAURVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2OSi.C14H28N2O2Si/c1-14(2,3)19(4,5)18-11-7-6-10-17-13(12-15)8-9-16-17;1-14(2,3)19(4,5)18-11-7-6-10-16-13(12-17)8-9-15-16/h8-9H,6-7,10-12H2,1-5H3;8-9,17H,6-7,10-12H2,1-5H3.
What are the key properties of tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol?
tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol has a molecular weight of 587.40 g/mol, XLogP of 7.60, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[5-(chloromethyl)pyrazol-1-yl]butoxy]-dimethylsilane;[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]pyrazol-3-yl]methanol is sourced from PubChem (CID 162255149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).