5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one

C18H14F3N3O2 — CID 138472373

IUPAC5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESCc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cn[nH]c1=O
InChIInChI=1S/C18H14F3N3O2/c1-11-14(9-22-23-17(11)26)12-6-7-24(16(25)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9H,10H2,1H3,(H,23,26)
InChIKeyYIVGZNJKTGBFLM-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.97
Rot. Bonds3

About 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one

5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (PubChem CID 138472373) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
PubChem CID138472373
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESCc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cn[nH]c1=O
InChIInChI=1S/C18H14F3N3O2/c1-11-14(9-22-23-17(11)26)12-6-7-24(16(25)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9H,10H2,1H3,(H,23,26)
InChIKeyYIVGZNJKTGBFLM-UHFFFAOYSA-N
XLogP2.97
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (CID 138472373) is 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is Cc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cn[nH]c1=O.
What is the InChIKey of 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The InChIKey is YIVGZNJKTGBFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-11-14(9-22-23-17(11)26)12-6-7-24(16(25)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one has a molecular weight of 361.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).