6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one

C23H21F3N2O3 — CID 158719870

IUPAC6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
SMILESCCC(C(=O)Cc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(OC)c2)ccc1=O
InChIInChI=1S/C23H21F3N2O3/c1-3-20(21(29)13-15-7-9-17(10-8-15)23(24,25)26)28-22(30)12-11-19(27-28)16-5-4-6-18(14-16)31-2/h4-12,14,20H,3,13H2,1-2H3
InChIKeyIJTWPTFBVSHOBZ-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.70
Rot. Bonds7

About 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one

6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one (PubChem CID 158719870) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
PubChem CID158719870
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
SMILESCCC(C(=O)Cc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(OC)c2)ccc1=O
InChIInChI=1S/C23H21F3N2O3/c1-3-20(21(29)13-15-7-9-17(10-8-15)23(24,25)26)28-22(30)12-11-19(27-28)16-5-4-6-18(14-16)31-2/h4-12,14,20H,3,13H2,1-2H3
InChIKeyIJTWPTFBVSHOBZ-UHFFFAOYSA-N
XLogP4.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
CID 157415300
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 139389914
N-[4-(1,1-difluoroethyl)phenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-2-phenylacetamide
CID 158133714
N-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 158133710
(2R)-N-(3,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623281
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
(2R)-N-(2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623427
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
3,5-bis(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586548

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one?
The IUPAC name of 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one (CID 158719870) is 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one?
The canonical SMILES for 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one is CCC(C(=O)Cc1ccc(C(F)(F)F)cc1)n1nc(-c2cccc(OC)c2)ccc1=O.
What is the InChIKey of 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one?
The InChIKey is IJTWPTFBVSHOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-3-20(21(29)13-15-7-9-17(10-8-15)23(24,25)26)28-22(30)12-11-19(27-28)16-5-4-6-18(14-16)31-2/h4-12,14,20H,3,13H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one?
6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one has a molecular weight of 430.43 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one is sourced from PubChem (CID 158719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).