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

C18H19F3N2O4 — CID 57007798

IUPACdiethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN=C(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/h6-9,13-14H,4-5H2,1-3H3
InChIKeyLKENOBNQTIYLQV-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.36
Rot. Bonds5

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

diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate (PubChem CID 57007798) 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]-4,5-dihydropyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
PubChem CID57007798
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namediethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN=C(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/h6-9,13-14H,4-5H2,1-3H3
InChIKeyLKENOBNQTIYLQV-UHFFFAOYSA-N
XLogP3.36
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54212058
2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
CID 137316260
1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate
CID 137316261
1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 137316262
Diethyl 1,4-dihydro-4-(2-trifluoromethylphenyl)-6-methyl-3,5-pyridazine dicarboxylate
CID 13267811
Ethyl 5,6-bis(4-fluorophenyl)-3-propan-2-yl-4,5-dihydropyridazine-4-carboxylate
CID 14461245
3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53633461
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53663715
ethyl 2-ethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 53747253
ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 53749536
5-O-(2-cyanoethyl) 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53959038
Dimethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53971601

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate (CID 57007798) is diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate is CCOC(=O)C1=NN=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate?
The InChIKey is LKENOBNQTIYLQV-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/h6-9,13-14H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate?
diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate has a molecular weight of 384.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate is sourced from PubChem (CID 57007798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).