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

C18H19F3N2O4 — CID 13267811

IUPACdiethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-4-26-16(24)13-10(3)22-23-15(17(25)27-5-2)14(13)11-8-6-7-9-12(11)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3
InChIKeyFKWGUWDTRDVRTP-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.15
Rot. Bonds5

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

diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate (PubChem CID 13267811) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate
PubChem CID13267811
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namediethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c1-4-26-16(24)13-10(3)22-23-15(17(25)27-5-2)14(13)11-8-6-7-9-12(11)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3
InChIKeyFKWGUWDTRDVRTP-UHFFFAOYSA-N
XLogP3.15
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate (CID 13267811) is diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate is CCOC(=O)C1=NNC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate?
The InChIKey is FKWGUWDTRDVRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-4-26-16(24)13-10(3)22-23-15(17(25)27-5-2)14(13)11-8-6-7-9-12(11)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate?
diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate has a molecular weight of 384.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3,5-dicarboxylate is sourced from PubChem (CID 13267811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).