5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

C12H19F3N4O2 — CID 114397569

IUPAC5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESCOCCN(C)c1cnn(CCNCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H19F3N4O2/c1-18(5-6-21-2)10-7-11(20)19(17-8-10)4-3-16-9-12(13,14)15/h7-8,16H,3-6,9H2,1-2H3
InChIKeyVTCZTWNUJFDPKH-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.48
Rot. Bonds8

About 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one

5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (PubChem CID 114397569) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
PubChem CID114397569
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
SMILESCOCCN(C)c1cnn(CCNCC(F)(F)F)c(=O)c1
InChIInChI=1S/C12H19F3N4O2/c1-18(5-6-21-2)10-7-11(20)19(17-8-10)4-3-16-9-12(13,14)15/h7-8,16H,3-6,9H2,1-2H3
InChIKeyVTCZTWNUJFDPKH-UHFFFAOYSA-N
XLogP0.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one (CID 114397569) is 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is COCCN(C)c1cnn(CCNCC(F)(F)F)c(=O)c1.
What is the InChIKey of 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
The InChIKey is VTCZTWNUJFDPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-18(5-6-21-2)10-7-11(20)19(17-8-10)4-3-16-9-12(13,14)15/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one?
5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one has a molecular weight of 308.30 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 114397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).