4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one

C10H19BrN2O2Si — CID 166524443

IUPAC4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
SMILESCn1c(=O)c(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C10H19BrN2O2Si/c1-12-10(14)9(11)7-13(12)8-15-5-6-16(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyCDIOBHOUUORXNW-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.26
Rot. Bonds5

About 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one

4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one (PubChem CID 166524443) has the molecular formula C10H19BrN2O2Si and a molecular weight of 307.26 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
PubChem CID166524443
Molecular FormulaC10H19BrN2O2Si
Molecular Weight307.26 g/mol
Exact Mass306.04
IUPAC Name4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
SMILESCn1c(=O)c(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C10H19BrN2O2Si/c1-12-10(14)9(11)7-13(12)8-15-5-6-16(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyCDIOBHOUUORXNW-UHFFFAOYSA-N
XLogP2.26
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.26
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

4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
CID 140829624
5-bromo-1-methyl-3-(2-trimethylsilylethoxymethoxy)pyridin-2-one
CID 86675486
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
2-[(4-bromotriazol-2-yl)methoxy]ethyl-trimethylsilane
CID 153333736
ethyl 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 140834477
4-bromo-N,2,6-trimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxamide
CID 140834480
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 87132869
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
2-[(2-bromo-4-iodopyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175083132
4-bromo-5-(2-hydroxyethoxy)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 152639581
(1-cyano-2-methylpropan-2-yl) 4-bromo-2,6-dimethyl-7-oxo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 140834478
2-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one?
The IUPAC name of 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one (CID 166524443) is 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one.
What is the SMILES notation for 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one?
The canonical SMILES for 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one is Cn1c(=O)c(Br)cn1COCC[Si](C)(C)C.
What is the InChIKey of 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one?
The InChIKey is CDIOBHOUUORXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O2Si/c1-12-10(14)9(11)7-13(12)8-15-5-6-16(2,3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one?
4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one has a molecular weight of 307.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one is sourced from PubChem (CID 166524443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).