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

C20H25F3N2O3 — CID 57159119

IUPACpropyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(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/h6-9,17-18H,4-5,10-12H2,1-3H3
InChIKeySRIALHYXDDOJLH-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.62
Rot. Bonds8

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

propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (PubChem CID 57159119) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Namepropyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
PubChem CID57159119
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Namepropyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCCCOC(=O)C1C(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/h6-9,17-18H,4-5,10-12H2,1-3H3
InChIKeySRIALHYXDDOJLH-UHFFFAOYSA-N
XLogP4.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Methyl 2-diazo-2-[2-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 101809646
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate
CID 135030966
Ethyl 2-diazo-3-(3-fluorophenyl)propanoate
CID 137316247
2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
CID 137316260
Methyl 2-diazo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 139254066
ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
CID 162415233
[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 164678656
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
Ethyl 2-diazo-3-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 177851048
Methyl 2-diazo-6-phenylhexanoate
CID 57864517

Frequently Asked Questions

What is the IUPAC name of propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (CID 57159119) is propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is CCCOC(=O)C1C(C)=NN=C(CCOCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is SRIALHYXDDOJLH-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/h6-9,17-18H,4-5,10-12H2,1-3H3.
What are the key properties of propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 57159119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).