5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

C26H40ClFN4O4Si2 — CID 171781993

IUPAC5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(C)(C)[Si](C)(C)OCCOCc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O
InChIInChI=1S/C26H40ClFN4O4Si2/c1-26(2,3)38(7,8)36-13-12-34-17-19-10-9-11-20(28)24(19)32-22(33)16-21-23(29-32)25(27)30-31(21)18-35-14-15-37(4,5)6/h9-11,16H,12-15,17-18H2,1-8H3
InChIKeyJXXLWPXXFOFYLE-UHFFFAOYSA-N
MW583.25 g/mol
LogP6.23
Rot. Bonds12

About 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 171781993) has the molecular formula C26H40ClFN4O4Si2 and a molecular weight of 583.25 g/mol. Its IUPAC name is 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
PubChem CID171781993
Molecular FormulaC26H40ClFN4O4Si2
Molecular Weight583.25 g/mol
Exact Mass582.23
IUPAC Name5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(C)(C)[Si](C)(C)OCCOCc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O
InChIInChI=1S/C26H40ClFN4O4Si2/c1-26(2,3)38(7,8)36-13-12-34-17-19-10-9-11-20(28)24(19)32-22(33)16-21-23(29-32)25(27)30-31(21)18-35-14-15-37(4,5)6/h9-11,16H,12-15,17-18H2,1-8H3
InChIKeyJXXLWPXXFOFYLE-UHFFFAOYSA-N
XLogP6.23
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.25
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (CID 171781993) is 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is CC(C)(C)[Si](C)(C)OCCOCc1cccc(F)c1-n1nc2c(Cl)nn(COCC[Si](C)(C)C)c2cc1=O.
What is the InChIKey of 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is JXXLWPXXFOFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClFN4O4Si2/c1-26(2,3)38(7,8)36-13-12-34-17-19-10-9-11-20(28)24(19)32-22(33)16-21-23(29-32)25(27)30-31(21)18-35-14-15-37(4,5)6/h9-11,16H,12-15,17-18H2,1-8H3.
What are the key properties of 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?
5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 583.25 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-fluorophenyl]-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 171781993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).