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

CID 141685013
CID 141685013
CID 157918810
CID 157918810
CID 161321365
CID 161321365
CID 172573589
CID 172573589
CID 172411313
CID 172411313
CID 178822851
CID 178822851

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).