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

C16H17F3N2O2 — CID 70548618

IUPACmethyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C)=NN1
InChIInChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13,21H,4H2,1-3H3
InChIKeyIWYCTUMUHIYPDT-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.61
Rot. Bonds3

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

methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70548618) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70548618
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Namemethyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C)=NN1
InChIInChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13,21H,4H2,1-3H3
InChIKeyIWYCTUMUHIYPDT-UHFFFAOYSA-N
XLogP3.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70548618) is methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C(C)=NN1.
What is the InChIKey of methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is IWYCTUMUHIYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-4-12-14(15(22)23-3)13(9(2)20-21-12)10-5-7-11(8-6-10)16(17,18)19/h5-8,13,21H,4H2,1-3H3.
What are the key properties of methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70548618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).