2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde

C18H20ClFN4O3Si — CID 171782028

IUPAC2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3C=O)c(=O)cc21
InChIInChI=1S/C18H20ClFN4O3Si/c1-28(2,3)8-7-27-11-23-14-9-15(26)24(21-16(14)18(19)22-23)17-12(10-25)5-4-6-13(17)20/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyDWYPBVSWQNWKNW-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde

2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde (PubChem CID 171782028) has the molecular formula C18H20ClFN4O3Si and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde
PubChem CID171782028
Molecular FormulaC18H20ClFN4O3Si
Molecular Weight422.92 g/mol
Exact Mass422.10
IUPAC Name2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3C=O)c(=O)cc21
InChIInChI=1S/C18H20ClFN4O3Si/c1-28(2,3)8-7-27-11-23-14-9-15(26)24(21-16(14)18(19)22-23)17-12(10-25)5-4-6-13(17)20/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyDWYPBVSWQNWKNW-UHFFFAOYSA-N
XLogP3.50
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 161321462
3-Chloro-5-(2-fluoro-6-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 170554948
5-[2-(Bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171782010
3-Chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171782049

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde?
The IUPAC name of 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde (CID 171782028) is 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde is C[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3C=O)c(=O)cc21.
What is the InChIKey of 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde?
The InChIKey is DWYPBVSWQNWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3Si/c1-28(2,3)8-7-27-11-23-14-9-15(26)24(21-16(14)18(19)22-23)17-12(10-25)5-4-6-13(17)20/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde?
2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde has a molecular weight of 422.92 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 171782028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).