6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one

C22H19F3N2O3 — CID 157415300

IUPAC6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H19F3N2O3/c1-14(20(28)12-15-5-3-7-17(11-15)22(23,24)25)27-21(29)10-9-19(26-27)16-6-4-8-18(13-16)30-2/h3-11,13-14H,12H2,1-2H3
InChIKeyBOTSKHZHMHCNRL-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.31
Rot. Bonds6

About 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one

6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one (PubChem CID 157415300) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
PubChem CID157415300
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C(C)C(=O)Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H19F3N2O3/c1-14(20(28)12-15-5-3-7-17(11-15)22(23,24)25)27-21(29)10-9-19(26-27)16-6-4-8-18(13-16)30-2/h3-11,13-14H,12H2,1-2H3
InChIKeyBOTSKHZHMHCNRL-UHFFFAOYSA-N
XLogP4.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one with MolForge

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Related Compounds

6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
CID 158719870
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 139389914
3,5-bis(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586548
N-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 158133710
6-(3-chlorophenyl)-2-[4-(3,5-difluorophenyl)-3-oxobutan-2-yl]pyridazin-3-one
CID 158622359
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
N-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 142338864
N-(3-fluoro-5-methylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 159146451
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one?
The IUPAC name of 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one (CID 157415300) is 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one?
The canonical SMILES for 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one is COc1cccc(-c2ccc(=O)n(C(C)C(=O)Cc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one?
The InChIKey is BOTSKHZHMHCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-14(20(28)12-15-5-3-7-17(11-15)22(23,24)25)27-21(29)10-9-19(26-27)16-6-4-8-18(13-16)30-2/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one?
6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one has a molecular weight of 416.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one is sourced from PubChem (CID 157415300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).