3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde

C16H20BrFN2O2Si — CID 71746585

IUPAC3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C=O)c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C16H20BrFN2O2Si/c1-23(2,3)7-6-22-11-20-9-12(10-21)16(19-20)14-8-13(18)4-5-15(14)17/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyZADKKWNFEVMXDN-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.58
Rot. Bonds7

About 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde

3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 71746585) has the molecular formula C16H20BrFN2O2Si and a molecular weight of 399.34 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde
PubChem CID71746585
Molecular FormulaC16H20BrFN2O2Si
Molecular Weight399.34 g/mol
Exact Mass398.05
IUPAC Name3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde
SMILESC[Si](C)(C)CCOCn1cc(C=O)c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C16H20BrFN2O2Si/c1-23(2,3)7-6-22-11-20-9-12(10-21)16(19-20)14-8-13(18)4-5-15(14)17/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyZADKKWNFEVMXDN-UHFFFAOYSA-N
XLogP4.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde (CID 71746585) is 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde is C[Si](C)(C)CCOCn1cc(C=O)c(-c2cc(F)ccc2Br)n1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZADKKWNFEVMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O2Si/c1-23(2,3)7-6-22-11-20-9-12(10-21)16(19-20)14-8-13(18)4-5-15(14)17/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde?
3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 399.34 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 71746585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).