ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

C15H12ClF3N2O3 — CID 145267007

IUPACethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)9-6-8(4-5-10(9)16)13-11(22)7-12(15(17,18)19)21(2)20-13/h4-7H,3H2,1-2H3
InChIKeyXPBAKNCGYGIARD-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.30
Rot. Bonds3

About ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (PubChem CID 145267007) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
PubChem CID145267007
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Nameethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)9-6-8(4-5-10(9)16)13-11(22)7-12(15(17,18)19)21(2)20-13/h4-7H,3H2,1-2H3
InChIKeyXPBAKNCGYGIARD-UHFFFAOYSA-N
XLogP3.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (CID 145267007) is ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is CCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The InChIKey is XPBAKNCGYGIARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)9-6-8(4-5-10(9)16)13-11(22)7-12(15(17,18)19)21(2)20-13/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate has a molecular weight of 360.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 145267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).