2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane

C18H27BrN2O2Si — CID 168987332

IUPAC2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane
SMILESCC(CO[Si](C)(C)C(C)(C)C)Oc1cc(-n2cccn2)ccc1Br
InChIInChI=1S/C18H27BrN2O2Si/c1-14(13-22-24(5,6)18(2,3)4)23-17-12-15(8-9-16(17)19)21-11-7-10-20-21/h7-12,14H,13H2,1-6H3
InChIKeyYLQGWIRRLDRQLG-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.42
Rot. Bonds6

About 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane

2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane (PubChem CID 168987332) has the molecular formula C18H27BrN2O2Si and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane
PubChem CID168987332
Molecular FormulaC18H27BrN2O2Si
Molecular Weight411.42 g/mol
Exact Mass410.10
IUPAC Name2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane
SMILESCC(CO[Si](C)(C)C(C)(C)C)Oc1cc(-n2cccn2)ccc1Br
InChIInChI=1S/C18H27BrN2O2Si/c1-14(13-22-24(5,6)18(2,3)4)23-17-12-15(8-9-16(17)19)21-11-7-10-20-21/h7-12,14H,13H2,1-6H3
InChIKeyYLQGWIRRLDRQLG-UHFFFAOYSA-N
XLogP5.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane (CID 168987332) is 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane is CC(CO[Si](C)(C)C(C)(C)C)Oc1cc(-n2cccn2)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane?
The InChIKey is YLQGWIRRLDRQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2Si/c1-14(13-22-24(5,6)18(2,3)4)23-17-12-15(8-9-16(17)19)21-11-7-10-20-21/h7-12,14H,13H2,1-6H3.
What are the key properties of 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane?
2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane has a molecular weight of 411.42 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-pyrazol-1-ylphenoxy)propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 168987332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).