3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one

C15H12F3N3O2 — CID 177048037

IUPAC3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one
SMILESC=Cc1c(C)c(=O)c(C(C)=O)nn1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N3O2/c1-4-10-8(2)14(23)13(9(3)22)20-21(10)12-7-5-6-11(19-12)15(16,17)18/h4-7H,1H2,2-3H3
InChIKeyZVXMCBTWCGWRJF-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.80
Rot. Bonds3

About 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one

3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one (PubChem CID 177048037) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one
PubChem CID177048037
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one
SMILESC=Cc1c(C)c(=O)c(C(C)=O)nn1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N3O2/c1-4-10-8(2)14(23)13(9(3)22)20-21(10)12-7-5-6-11(19-12)15(16,17)18/h4-7H,1H2,2-3H3
InChIKeyZVXMCBTWCGWRJF-UHFFFAOYSA-N
XLogP2.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 166608825
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
1-[3-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;ethane
CID 171838290
methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
CID 130231627
6-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-4-one
CID 163260233
2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-6-(trifluoromethyl)pyridine
CID 122180735
1-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 112627873
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
2-imidazol-1-yl-6-(trifluoromethyl)pyridine
CID 53217359
5-oxo-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 168698366
ethane;2-methyl-6-(trifluoromethyl)pyridine
CID 144746626
6-(6-methyl-2-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 118664464

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one?
The IUPAC name of 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one (CID 177048037) is 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one.
What is the SMILES notation for 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one?
The canonical SMILES for 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one is C=Cc1c(C)c(=O)c(C(C)=O)nn1-c1cccc(C(F)(F)F)n1.
What is the InChIKey of 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one?
The InChIKey is ZVXMCBTWCGWRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-4-10-8(2)14(23)13(9(3)22)20-21(10)12-7-5-6-11(19-12)15(16,17)18/h4-7H,1H2,2-3H3.
What are the key properties of 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one?
3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one has a molecular weight of 323.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-ethenyl-5-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyridazin-4-one is sourced from PubChem (CID 177048037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).