[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone

C17H28BrN3O2Si — CID 175726978

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)N2[C@@H]3CCC[C@H]2CC3)cc1Br
InChIInChI=1S/C17H28BrN3O2Si/c1-24(2,3)10-9-23-12-20-16(18)11-15(19-20)17(22)21-13-5-4-6-14(21)8-7-13/h11,13-14H,4-10,12H2,1-3H3/t13-,14+
InChIKeyDGKNWNUVVUUOQL-OKILXGFUSA-N
MW414.42 g/mol
LogP4.11
Rot. Bonds6

About [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone

[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone (PubChem CID 175726978) has the molecular formula C17H28BrN3O2Si and a molecular weight of 414.42 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
PubChem CID175726978
Molecular FormulaC17H28BrN3O2Si
Molecular Weight414.42 g/mol
Exact Mass413.11
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)N2[C@@H]3CCC[C@H]2CC3)cc1Br
InChIInChI=1S/C17H28BrN3O2Si/c1-24(2,3)10-9-23-12-20-16(18)11-15(19-20)17(22)21-13-5-4-6-14(21)8-7-13/h11,13-14H,4-10,12H2,1-3H3/t13-,14+
InChIKeyDGKNWNUVVUUOQL-OKILXGFUSA-N
XLogP4.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.11
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'}

Analyze [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone with MolForge

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Related Compounds

[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 175726871
2-[[5-bromo-3-(1-ethylpyrazol-4-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 175308979
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
3-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
CID 171529389
tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165152397
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 175727158
[5-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]boronic acid
CID 170903552
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175964598
2-[(5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 71562636
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone (CID 175726978) is [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone is C[Si](C)(C)CCOCn1nc(C(=O)N2[C@@H]3CCC[C@H]2CC3)cc1Br.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
The InChIKey is DGKNWNUVVUUOQL-OKILXGFUSA-N. The full InChI is InChI=1S/C17H28BrN3O2Si/c1-24(2,3)10-9-23-12-20-16(18)11-15(19-20)17(22)21-13-5-4-6-14(21)8-7-13/h11,13-14H,4-10,12H2,1-3H3/t13-,14+.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone?
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone has a molecular weight of 414.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 175726978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).