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

C15H12ClF3N2O3 — CID 22508466

IUPACethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCCOC(=O)c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)10-6-9(4-5-12(10)16)21-13(22)8(2)11(7-20-21)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyZOLFBKLQURXAQP-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.39
Rot. Bonds3

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

ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (PubChem CID 22508466) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
PubChem CID22508466
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Nameethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCCOC(=O)c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)10-6-9(4-5-12(10)16)21-13(22)8(2)11(7-20-21)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyZOLFBKLQURXAQP-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (CID 22508466) is ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is CCOC(=O)c1cc(-n2ncc(C(F)(F)F)c(C)c2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The InChIKey is ZOLFBKLQURXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-3-24-14(23)10-6-9(4-5-12(10)16)21-13(22)8(2)11(7-20-21)15(17,18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
ethyl 2-chloro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate has a molecular weight of 360.72 g/mol, XLogP of 3.39, 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-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is sourced from PubChem (CID 22508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).