propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

C20H25F3N2O3 — CID 70548633

IUPACpropyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NN=C(CCOCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O3/c1-4-11-28-19(26)17-13(3)24-25-16(10-12-27-5-2)18(17)14-8-6-7-9-15(14)20(21,22)23/h6-9,18,24H,4-5,10-12H2,1-3H3
InChIKeyYSNUHWXILXSUEU-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.40
Rot. Bonds8

About propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70548633) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70548633
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Namepropyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NN=C(CCOCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O3/c1-4-11-28-19(26)17-13(3)24-25-16(10-12-27-5-2)18(17)14-8-6-7-9-15(14)20(21,22)23/h6-9,18,24H,4-5,10-12H2,1-3H3
InChIKeyYSNUHWXILXSUEU-UHFFFAOYSA-N
XLogP4.40
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70548633) is propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CCCOC(=O)C1=C(C)NN=C(CCOCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is YSNUHWXILXSUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-4-11-28-19(26)17-13(3)24-25-16(10-12-27-5-2)18(17)14-8-6-7-9-15(14)20(21,22)23/h6-9,18,24H,4-5,10-12H2,1-3H3.
What are the key properties of propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-ethoxyethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).