1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane

C16H22BrClN2O2Si — CID 141143114

IUPAC1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane
SMILESCOc1ccc(Br)cc1-c1ccn(C(Cl)OC(C)[Si](C)(C)C)n1
InChIInChI=1S/C16H22BrClN2O2Si/c1-11(23(3,4)5)22-16(18)20-9-8-14(19-20)13-10-12(17)6-7-15(13)21-2/h6-11,16H,1-5H3
InChIKeyPECWJWFXMDDSSQ-UHFFFAOYSA-N
MW417.81 g/mol
LogP5.30
Rot. Bonds6

About 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane

1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane (PubChem CID 141143114) has the molecular formula C16H22BrClN2O2Si and a molecular weight of 417.81 g/mol. Its IUPAC name is 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane
PubChem CID141143114
Molecular FormulaC16H22BrClN2O2Si
Molecular Weight417.81 g/mol
Exact Mass416.03
IUPAC Name1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane
SMILESCOc1ccc(Br)cc1-c1ccn(C(Cl)OC(C)[Si](C)(C)C)n1
InChIInChI=1S/C16H22BrClN2O2Si/c1-11(23(3,4)5)22-16(18)20-9-8-14(19-20)13-10-12(17)6-7-15(13)21-2/h6-11,16H,1-5H3
InChIKeyPECWJWFXMDDSSQ-UHFFFAOYSA-N
XLogP5.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.81
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane?
The IUPAC name of 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane (CID 141143114) is 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane?
The canonical SMILES for 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane is COc1ccc(Br)cc1-c1ccn(C(Cl)OC(C)[Si](C)(C)C)n1.
What is the InChIKey of 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane?
The InChIKey is PECWJWFXMDDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O2Si/c1-11(23(3,4)5)22-16(18)20-9-8-14(19-20)13-10-12(17)6-7-15(13)21-2/h6-11,16H,1-5H3.
What are the key properties of 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane?
1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane has a molecular weight of 417.81 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-bromo-2-methoxyphenyl)pyrazol-1-yl]-chloromethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 141143114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).