[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone

C16H21BrN2O2Si — CID 157048343

IUPAC[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
SMILESC[Si](C)(C)CCOCn1nc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H21BrN2O2Si/c1-22(2,3)10-9-21-12-19-14(11-15(17)18-19)16(20)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyINJZIAZWGGVXHY-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.19
Rot. Bonds7

About [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone

[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone (PubChem CID 157048343) has the molecular formula C16H21BrN2O2Si and a molecular weight of 381.35 g/mol. Its IUPAC name is [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
PubChem CID157048343
Molecular FormulaC16H21BrN2O2Si
Molecular Weight381.35 g/mol
Exact Mass380.06
IUPAC Name[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
SMILESC[Si](C)(C)CCOCn1nc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H21BrN2O2Si/c1-22(2,3)10-9-21-12-19-14(11-15(17)18-19)16(20)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKeyINJZIAZWGGVXHY-UHFFFAOYSA-N
XLogP4.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.19
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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Related Compounds

phenyl-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
CID 174251990
3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 135086401
2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
3-bromo-N-[4-[pyrimidin-2-yl(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxamide
CID 154407206
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
3-(1-methoxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
CID 140816137
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 57495793
2-[[3-bromo-5-(phenylsulfonimidoyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153357237

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone?
The IUPAC name of [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone (CID 157048343) is [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone?
The canonical SMILES for [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone is C[Si](C)(C)CCOCn1nc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone?
The InChIKey is INJZIAZWGGVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2Si/c1-22(2,3)10-9-21-12-19-14(11-15(17)18-19)16(20)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone?
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone has a molecular weight of 381.35 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone is sourced from PubChem (CID 157048343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).