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

C15H11ClF4N2O3 — CID 145266926

IUPACethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O3/c1-3-25-14(24)7-4-8(10(17)5-9(7)16)13-11(23)6-12(15(18,19)20)22(2)21-13/h4-6H,3H2,1-2H3
InChIKeyJGSHHRMYESWXBG-UHFFFAOYSA-N
MW378.71 g/mol
LogP3.44
Rot. Bonds3

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

ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (PubChem CID 145266926) has the molecular formula C15H11ClF4N2O3 and a molecular weight of 378.71 g/mol. Its IUPAC name is ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
PubChem CID145266926
Molecular FormulaC15H11ClF4N2O3
Molecular Weight378.71 g/mol
Exact Mass378.04
IUPAC Nameethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O3/c1-3-25-14(24)7-4-8(10(17)5-9(7)16)13-11(23)6-12(15(18,19)20)22(2)21-13/h4-6H,3H2,1-2H3
InChIKeyJGSHHRMYESWXBG-UHFFFAOYSA-N
XLogP3.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
CID 145266802
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
2-chloro-N-(4-chlorophenyl)-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonamide
CID 145267136
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The IUPAC name of ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (CID 145266926) is ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is CCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The InChIKey is JGSHHRMYESWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2O3/c1-3-25-14(24)7-4-8(10(17)5-9(7)16)13-11(23)6-12(15(18,19)20)22(2)21-13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate has a molecular weight of 378.71 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 145266926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).