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

C19H22ClFN4O2Si — CID 171782049

IUPAC3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC=Cc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O
InChIInChI=1S/C19H22ClFN4O2Si/c1-5-13-7-6-8-14(21)18(13)25-16(26)11-15-17(22-25)19(20)23-24(15)12-27-9-10-28(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3
InChIKeyXFLUWTDDGMPNFG-UHFFFAOYSA-N
MW420.95 g/mol
LogP4.33
Rot. Bonds7

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

3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 171782049) has the molecular formula C19H22ClFN4O2Si and a molecular weight of 420.95 g/mol. Its IUPAC name is 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
PubChem CID171782049
Molecular FormulaC19H22ClFN4O2Si
Molecular Weight420.95 g/mol
Exact Mass420.12
IUPAC Name3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESC=Cc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O
InChIInChI=1S/C19H22ClFN4O2Si/c1-5-13-7-6-8-14(21)18(13)25-16(26)11-15-17(22-25)19(20)23-24(15)12-27-9-10-28(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3
InChIKeyXFLUWTDDGMPNFG-UHFFFAOYSA-N
XLogP4.33
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163360966
3-chloro-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163361001
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
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-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 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (CID 171782049) is 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is C=Cc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O.
What is the InChIKey of 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is XFLUWTDDGMPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2Si/c1-5-13-7-6-8-14(21)18(13)25-16(26)11-15-17(22-25)19(20)23-24(15)12-27-9-10-28(2,3)4/h5-8,11H,1,9-10,12H2,2-4H3.
What are the key properties of 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 420.95 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-ethenyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 171782049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).