3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde

C16H21BrClN3O2Si — CID 171575075

IUPAC3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde
SMILESC[Si](C)(C)CCOCn1cc(Nc2c(Br)cc(Cl)cc2C=O)cn1
InChIInChI=1S/C16H21BrClN3O2Si/c1-24(2,3)5-4-23-11-21-9-14(8-19-21)20-16-12(10-22)6-13(18)7-15(16)17/h6-10,20H,4-5,11H2,1-3H3
InChIKeyKWSOJENNJTVFEN-UHFFFAOYSA-N
MW430.81 g/mol
LogP5.17
Rot. Bonds8

About 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde

3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde (PubChem CID 171575075) has the molecular formula C16H21BrClN3O2Si and a molecular weight of 430.81 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde
PubChem CID171575075
Molecular FormulaC16H21BrClN3O2Si
Molecular Weight430.81 g/mol
Exact Mass429.03
IUPAC Name3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde
SMILESC[Si](C)(C)CCOCn1cc(Nc2c(Br)cc(Cl)cc2C=O)cn1
InChIInChI=1S/C16H21BrClN3O2Si/c1-24(2,3)5-4-23-11-21-9-14(8-19-21)20-16-12(10-22)6-13(18)7-15(16)17/h6-10,20H,4-5,11H2,1-3H3
InChIKeyKWSOJENNJTVFEN-UHFFFAOYSA-N
XLogP5.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
trans-(1R,2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]cyclopentan-1-ol
CID 175146402
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbaldehyde
CID 140830721
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 158383652
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 87132869
2-bromo-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166176313
2-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810700
4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 152679074
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172990853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde?
The IUPAC name of 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde (CID 171575075) is 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde.
What is the SMILES notation for 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde?
The canonical SMILES for 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde is C[Si](C)(C)CCOCn1cc(Nc2c(Br)cc(Cl)cc2C=O)cn1.
What is the InChIKey of 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde?
The InChIKey is KWSOJENNJTVFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3O2Si/c1-24(2,3)5-4-23-11-21-9-14(8-19-21)20-16-12(10-22)6-13(18)7-15(16)17/h6-10,20H,4-5,11H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde?
3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde has a molecular weight of 430.81 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]benzaldehyde is sourced from PubChem (CID 171575075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).