methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate

C15H13F3N2O3 — CID 90040424

IUPACmethyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCC1(C(=O)OC)N=NC(=O)C(c2ccccc2)=C1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-3-14(13(22)23-2)11(15(16,17)18)10(12(21)19-20-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyPPELCGQYZRMVGQ-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.32
Rot. Bonds3

About methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate

methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate (PubChem CID 90040424) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate
PubChem CID90040424
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCC1(C(=O)OC)N=NC(=O)C(c2ccccc2)=C1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-3-14(13(22)23-2)11(15(16,17)18)10(12(21)19-20-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyPPELCGQYZRMVGQ-UHFFFAOYSA-N
XLogP3.32
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate?
The IUPAC name of methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate (CID 90040424) is methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate is CCC1(C(=O)OC)N=NC(=O)C(c2ccccc2)=C1C(F)(F)F.
What is the InChIKey of methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate?
The InChIKey is PPELCGQYZRMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-3-14(13(22)23-2)11(15(16,17)18)10(12(21)19-20-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate?
methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 90040424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).