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

C20H25F3N2O2S — CID 57019697

IUPACpropyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(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/h6-9,17-18H,4-5,10-12H2,1-3H3
InChIKeyFTVATVOMNNILFJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.33
Rot. Bonds8

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

propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (PubChem CID 57019697) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Namepropyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
PubChem CID57019697
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Namepropyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(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/h6-9,17-18H,4-5,10-12H2,1-3H3
InChIKeyFTVATVOMNNILFJ-UHFFFAOYSA-N
XLogP5.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534
2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090338
2-ethylsulfanylethyl (4R,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090339
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate
CID 90815769
ethyl 5-(2-cyanophenyl)-3,6-dimethyl-4,5-dihydropyridazine-4-carboxylate
CID 57267274
2-ethylsulfanylethyl (4S,7S)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090349
propyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087080

Frequently Asked Questions

What is the IUPAC name of propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (CID 57019697) is propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is CCCOC(=O)C1C(C)=NN=C(CCSCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is FTVATVOMNNILFJ-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/h6-9,17-18H,4-5,10-12H2,1-3H3.
What are the key properties of propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(2-ethylsulfanylethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 57019697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).