5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

C18H21BrClFN4O2Si — CID 171782010

IUPAC5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CBr)c(=O)cc21
InChIInChI=1S/C18H21BrClFN4O2Si/c1-28(2,3)8-7-27-11-24-14-9-15(26)25(22-16(14)18(20)23-24)17-12(10-19)5-4-6-13(17)21/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyKINXHPOJGMBELI-UHFFFAOYSA-N
MW487.83 g/mol
LogP4.58
Rot. Bonds7

About 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 171782010) has the molecular formula C18H21BrClFN4O2Si and a molecular weight of 487.83 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
PubChem CID171782010
Molecular FormulaC18H21BrClFN4O2Si
Molecular Weight487.83 g/mol
Exact Mass486.03
IUPAC Name5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CBr)c(=O)cc21
InChIInChI=1S/C18H21BrClFN4O2Si/c1-28(2,3)8-7-27-11-24-14-9-15(26)25(22-16(14)18(20)23-24)17-12(10-19)5-4-6-13(17)21/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyKINXHPOJGMBELI-UHFFFAOYSA-N
XLogP4.58
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 163289148
3-Chloro-5-(2-fluoro-6-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 170554948
2-[3-Chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde
CID 171782028
5-(2-Bromo-6-fluorophenyl)-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171782048
3-Chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171782049
3-Chloro-5-[2-fluoro-6-(hydroxymethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 171782062

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (CID 171782010) is 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is C[Si](C)(C)CCOCn1nc(Cl)c2nn(-c3c(F)cccc3CBr)c(=O)cc21.
What is the InChIKey of 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is KINXHPOJGMBELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O2Si/c1-28(2,3)8-7-27-11-24-14-9-15(26)25(22-16(14)18(20)23-24)17-12(10-19)5-4-6-13(17)21/h4-6,9H,7-8,10-11H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 487.83 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 171782010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).