3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid

C19H32F3N3O6Si — CID 150577586

IUPAC3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid
SMILESCN(C)CC(COCCC(=O)O)Oc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H32F3N3O6Si/c1-24(2)11-14(12-29-7-6-16(26)27)31-15-10-23-25(13-30-8-9-32(3,4)5)18(28)17(15)19(20,21)22/h10,14H,6-9,11-13H2,1-5H3,(H,26,27)
InChIKeyINDJDBBLMJBQQA-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.37
Rot. Bonds14

About 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid

3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid (PubChem CID 150577586) has the molecular formula C19H32F3N3O6Si and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid
PubChem CID150577586
Molecular FormulaC19H32F3N3O6Si
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid
SMILESCN(C)CC(COCCC(=O)O)Oc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H32F3N3O6Si/c1-24(2)11-14(12-29-7-6-16(26)27)31-15-10-23-25(13-30-8-9-32(3,4)5)18(28)17(15)19(20,21)22/h10,14H,6-9,11-13H2,1-5H3,(H,26,27)
InChIKeyINDJDBBLMJBQQA-UHFFFAOYSA-N
XLogP2.37
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid (CID 150577586) is 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid is CN(C)CC(COCCC(=O)O)Oc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid?
The InChIKey is INDJDBBLMJBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N3O6Si/c1-24(2)11-14(12-29-7-6-16(26)27)31-15-10-23-25(13-30-8-9-32(3,4)5)18(28)17(15)19(20,21)22/h10,14H,6-9,11-13H2,1-5H3,(H,26,27).
What are the key properties of 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid?
3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid has a molecular weight of 483.56 g/mol, XLogP of 2.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid is sourced from PubChem (CID 150577586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).