ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

C18H21F3N2O2 — CID 70547772

IUPACethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NN=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c1-4-13-15(11-9-7-8-10-12(11)18(19,20)21)16(17(24)25-6-3)14(5-2)23-22-13/h7-10,15,23H,4-6H2,1-3H3
InChIKeyFAEQNFRDSMKHNM-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.39
Rot. Bonds5

About ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70547772) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70547772
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Nameethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NN=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c1-4-13-15(11-9-7-8-10-12(11)18(19,20)21)16(17(24)25-6-3)14(5-2)23-22-13/h7-10,15,23H,4-6H2,1-3H3
InChIKeyFAEQNFRDSMKHNM-UHFFFAOYSA-N
XLogP4.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70547772) is ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CCOC(=O)C1=C(CC)NN=C(CC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is FAEQNFRDSMKHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-4-13-15(11-9-7-8-10-12(11)18(19,20)21)16(17(24)25-6-3)14(5-2)23-22-13/h7-10,15,23H,4-6H2,1-3H3.
What are the key properties of ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70547772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).