4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

C10H16BrN3OSi — CID 123690518

IUPAC4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(Br)c(C#N)n1
InChIInChI=1S/C10H16BrN3OSi/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3
InChIKeyAAFUXOIDHCOTKJ-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.83
Rot. Bonds5

About 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (PubChem CID 123690518) has the molecular formula C10H16BrN3OSi and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
PubChem CID123690518
Molecular FormulaC10H16BrN3OSi
Molecular Weight302.25 g/mol
Exact Mass301.02
IUPAC Name4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(Br)c(C#N)n1
InChIInChI=1S/C10H16BrN3OSi/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3
InChIKeyAAFUXOIDHCOTKJ-UHFFFAOYSA-N
XLogP2.83
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (CID 123690518) is 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is C[Si](C)(C)CCOCn1cc(Br)c(C#N)n1.
What is the InChIKey of 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The InChIKey is AAFUXOIDHCOTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OSi/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile has a molecular weight of 302.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 123690518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).