5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C14H13F3N2O3 — CID 146219147

IUPAC5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(OC)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H13F3N2O3/c1-21-10-5-3-9(4-6-10)8-19-13(20)12(14(15,16)17)11(22-2)7-18-19/h3-7H,8H2,1-2H3
InChIKeyLDXVJXTUZCLVPL-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.33
Rot. Bonds4

About 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 146219147) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID146219147
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(OC)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C14H13F3N2O3/c1-21-10-5-3-9(4-6-10)8-19-13(20)12(14(15,16)17)11(22-2)7-18-19/h3-7H,8H2,1-2H3
InChIKeyLDXVJXTUZCLVPL-UHFFFAOYSA-N
XLogP2.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-6-(4-methoxystyryl)-3(2H)-pyridazinone
CID 5707547
2-(4-(trifluoromethoxy)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484686
(4E)-2-benzyl-4-(4-methoxybenzylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 6537808
2-{[4-(Trifluoromethoxy)phenyl]methyl}-2H,3H,5H,6H,7H,8H,9H-cyclohepta[C]pyridazin-3-one
CID 75465584
2(1H)-Pyridinone, 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-
CID 49822131
1-[(4-Methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 138040672
1-butyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 17513577
4-Chloro-5-[(4-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 45806305
6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyridazine-3-carboxamide
CID 45813157
1-[(5-Fluoro-2-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 53574963
2-(3-fluorobenzyl)-6-(4-methoxyphenyl)pyridazin-3(2H)-one
CID 7660038
2-(4-Methoxybenzyl)-6-methyl-4-(3-trifluoromethylphen yl)-2h-pyridazin-3-one
CID 129822339

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 146219147) is 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2ncc(OC)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is LDXVJXTUZCLVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-21-10-5-3-9(4-6-10)8-19-13(20)12(14(15,16)17)11(22-2)7-18-19/h3-7H,8H2,1-2H3.
What are the key properties of 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 314.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 146219147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).