3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

C18H22ClFN4O3Si — CID 171782062

IUPAC3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CO)c(=O)cc21
InChIInChI=1S/C18H22ClFN4O3Si/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/h4-6,9,25H,7-8,10-11H2,1-3H3
InChIKeyKKAUCIZPKFUQCJ-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.18
Rot. Bonds7

About 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 171782062) has the molecular formula C18H22ClFN4O3Si and a molecular weight of 424.94 g/mol. Its IUPAC name is 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
PubChem CID171782062
Molecular FormulaC18H22ClFN4O3Si
Molecular Weight424.94 g/mol
Exact Mass424.11
IUPAC Name3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CO)c(=O)cc21
InChIInChI=1S/C18H22ClFN4O3Si/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/h4-6,9,25H,7-8,10-11H2,1-3H3
InChIKeyKKAUCIZPKFUQCJ-UHFFFAOYSA-N
XLogP3.18
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-Chloro-5-(2-fluoro-6-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 170554948
5-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171781993
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 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (CID 171782062) is 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is C[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CO)c(=O)cc21.
What is the InChIKey of 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is KKAUCIZPKFUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3Si/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/h4-6,9,25H,7-8,10-11H2,1-3H3.
What are the key properties of 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 424.94 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 171782062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).