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

C17H19F3N2O2 — CID 70547460

IUPACethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NN=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-4-13-15(11-8-6-7-9-12(11)17(18,19)20)14(10(3)21-22-13)16(23)24-5-2/h6-9,15,21H,4-5H2,1-3H3
InChIKeyVTRLRJORLLQMCY-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.00
Rot. Bonds4

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

ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70547460) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70547460
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nameethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NN=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-4-13-15(11-8-6-7-9-12(11)17(18,19)20)14(10(3)21-22-13)16(23)24-5-2/h6-9,15,21H,4-5H2,1-3H3
InChIKeyVTRLRJORLLQMCY-UHFFFAOYSA-N
XLogP4.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70547460) is ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CCOC(=O)C1=C(C)NN=C(CC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is VTRLRJORLLQMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-4-13-15(11-8-6-7-9-12(11)17(18,19)20)14(10(3)21-22-13)16(23)24-5-2/h6-9,15,21H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70547460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).