5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

C14H12ClF3N2O2 — CID 169244938

IUPAC5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(CCn2ncc(Cl)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H12ClF3N2O2/c1-22-10-4-2-9(3-5-10)6-7-20-13(21)12(14(16,17)18)11(15)8-19-20/h2-5,8H,6-7H2,1H3
InChIKeyXBYNPMWBJXLAHG-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.17
Rot. Bonds4

About 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one

5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 169244938) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID169244938
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(CCn2ncc(Cl)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H12ClF3N2O2/c1-22-10-4-2-9(3-5-10)6-7-20-13(21)12(14(16,17)18)11(15)8-19-20/h2-5,8H,6-7H2,1H3
InChIKeyXBYNPMWBJXLAHG-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dichloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridazin-3-one
CID 44227025
N-(4-methoxyphenethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 18076205
4,5-dichloro-2-(3-methoxybenzyl)pyridazin-3(2H)-one
CID 8862387
4,5-Dichloro-2-[(3-fluoro-4-methoxyphenyl)methyl]pyridazin-3-one
CID 2512232
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 8933601
6-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)benzyl]pyridazin-3(2H)-one
CID 49655892
2-(2-fluorobenzyl)-6-(2-fluoro-4-methoxyphenyl)pyridazin-3(2H)-one
CID 51048580
2-(3-fluorobenzyl)-6-(2-fluoro-4-methoxyphenyl)pyridazin-3(2H)-one
CID 51048706
2-Propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one
CID 59302445
2-(2-fluoroethyl)-6-(4-methoxyphenyl)-2H-pyridazin-3-one
CID 59652003
4-(2-Fluoro-4-methoxyphenyl)-5-methyl-2-(oxan-2-yl)pyridazin-3-one
CID 118467531
4,5-Dichloro-2-[[2-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 129241407

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one (CID 169244938) is 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(CCn2ncc(Cl)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is XBYNPMWBJXLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c1-22-10-4-2-9(3-5-10)6-7-20-13(21)12(14(16,17)18)11(15)8-19-20/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one?
5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 332.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 169244938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).