8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid

C16H19BrFN3O3Si — CID 140769932

IUPAC8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c2cc(F)cc(Br)c2n2ncc(C(=O)O)c12
InChIInChI=1S/C16H19BrFN3O3Si/c1-25(2,3)5-4-24-9-20-13-7-10(18)6-12(17)14(13)21-15(20)11(8-19-21)16(22)23/h6-8H,4-5,9H2,1-3H3,(H,22,23)
InChIKeyVDRPJDQAYFOQHB-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.20
Rot. Bonds6

About 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid

8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid (PubChem CID 140769932) has the molecular formula C16H19BrFN3O3Si and a molecular weight of 428.33 g/mol. Its IUPAC name is 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid
PubChem CID140769932
Molecular FormulaC16H19BrFN3O3Si
Molecular Weight428.33 g/mol
Exact Mass427.04
IUPAC Name8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c2cc(F)cc(Br)c2n2ncc(C(=O)O)c12
InChIInChI=1S/C16H19BrFN3O3Si/c1-25(2,3)5-4-24-9-20-13-7-10(18)6-12(17)14(13)21-15(20)11(8-19-21)16(22)23/h6-8H,4-5,9H2,1-3H3,(H,22,23)
InChIKeyVDRPJDQAYFOQHB-UHFFFAOYSA-N
XLogP4.20
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
CID 90181086
4-bromo-5-fluoro-2-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 170781316
2-[(2-bromo-6-fluoro-3-phenylpyrrolo[3,2-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 170762564
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
4-(2-trimethylsilylethoxymethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
CID 59648587
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
[2-[5-amino-1-(2-fluoro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-morpholin-4-ylmethanone
CID 123495312
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
4-bromo-5-deuterio-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 89459246
2-[6-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279962

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid?
The IUPAC name of 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid (CID 140769932) is 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid.
What is the SMILES notation for 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid?
The canonical SMILES for 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid is C[Si](C)(C)CCOCn1c2cc(F)cc(Br)c2n2ncc(C(=O)O)c12.
What is the InChIKey of 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid?
The InChIKey is VDRPJDQAYFOQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O3Si/c1-25(2,3)5-4-24-9-20-13-7-10(18)6-12(17)14(13)21-15(20)11(8-19-21)16(22)23/h6-8H,4-5,9H2,1-3H3,(H,22,23).
What are the key properties of 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid?
8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid has a molecular weight of 428.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-4-(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]benzimidazole-3-carboxylic acid is sourced from PubChem (CID 140769932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).