CAS 129109-18-8|methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate|methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate|Methyl 4-chloro-6-...

General Information

Structure

Molecular Formula

C₁₃H₈ClF₃N₂O₃

Molecular Mass

332.6624296

Exact Mass

332.01755447

Charge

InChI

InChI=1S/C13H8ClF3N2O3/c1-22-12(21)11-9(14)6-10(20)19(18-11)8-4-2-3-7(5-8)13(15,16)17/h2-6H,1H3

InChIKey

HGSUELJOTQHWLL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1Cl

Isomeric Smiles

n1n(c(=O)cc(c1C(=O)OC)Cl)c1cc(ccc1)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.4621925

LogD (pH = 7.4)

3.4621925

Log P

3.4621925

Molar Refractivity

72.4407

Polarizability

26.374117

Polar Surface Area

58.97

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate

IUPAC Traditional name

methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

Synonyms

Methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylatemethyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate3-[4-Chloro-3-(methoxycarbonyl)-6-oxopyridazin-1(6H)-yl]benzotrifluorideMethyl 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate4-Chloro-1,6-dihydro-3-(methoxycarbonyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

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