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

C20H25F3N2O2S — CID 70547882

IUPACpropyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NN=C(CCSCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O2S/c1-4-11-27-19(26)17-13(3)24-25-16(10-12-28-5-2)18(17)14-8-6-7-9-15(14)20(21,22)23/h6-9,18,24H,4-5,10-12H2,1-3H3
InChIKeyGWFWSNFWVPMVTQ-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.12
Rot. Bonds8

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

propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70547882) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70547882
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Namepropyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NN=C(CCSCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N2O2S/c1-4-11-27-19(26)17-13(3)24-25-16(10-12-28-5-2)18(17)14-8-6-7-9-15(14)20(21,22)23/h6-9,18,24H,4-5,10-12H2,1-3H3
InChIKeyGWFWSNFWVPMVTQ-UHFFFAOYSA-N
XLogP5.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70547882) is propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CCCOC(=O)C1=C(C)NN=C(CCSCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is GWFWSNFWVPMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c1-4-11-27-19(26)17-13(3)24-25-16(10-12-28-5-2)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-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-ethylsulfanylethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70547882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).