3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C14H11F3N2O2 — CID 59436279

IUPAC3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc(C)c1=O
InChIInChI=1S/C14H11F3N2O2/c1-8-7-19(18-12(9(2)20)13(8)21)11-5-3-4-10(6-11)14(15,16)17/h3-7H,1-2H3
InChIKeyLJXGSHXZGHOJQU-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.76
Rot. Bonds2

About 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 59436279) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID59436279
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc(C)c1=O
InChIInChI=1S/C14H11F3N2O2/c1-8-7-19(18-12(9(2)20)13(8)21)11-5-3-4-10(6-11)14(15,16)17/h3-7H,1-2H3
InChIKeyLJXGSHXZGHOJQU-UHFFFAOYSA-N
XLogP2.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 59436279) is 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc(C)c1=O.
What is the InChIKey of 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is LJXGSHXZGHOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-8-7-19(18-12(9(2)20)13(8)21)11-5-3-4-10(6-11)14(15,16)17/h3-7H,1-2H3.
What are the key properties of 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 296.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59436279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).