3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C13H11F3N2O2 — CID 3073145

IUPAC3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(19)12(20-2)17-18(8)10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3
InChIKeyKXRJCNLYMUVISK-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.57
Rot. Bonds2

About 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 3073145) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID3073145
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(19)12(20-2)17-18(8)10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3
InChIKeyKXRJCNLYMUVISK-UHFFFAOYSA-N
XLogP2.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 3073145) is 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is COc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.
What is the InChIKey of 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is KXRJCNLYMUVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-6-11(19)12(20-2)17-18(8)10-5-3-4-9(7-10)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 284.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 3073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).