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

C18H14F3N3O2 — CID 138471546

IUPAC4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESCc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cn[nH]c(=O)c1
InChIInChI=1S/C18H14F3N3O2/c1-11-9-24(10-12-4-2-3-5-15(12)18(19,20)21)17(26)7-14(11)13-6-16(25)23-22-8-13/h2-9H,10H2,1H3,(H,23,25)
InChIKeyXBPFRUDPEBDXRI-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.97
Rot. Bonds3

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

4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (PubChem CID 138471546) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
PubChem CID138471546
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESCc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cn[nH]c(=O)c1
InChIInChI=1S/C18H14F3N3O2/c1-11-9-24(10-12-4-2-3-5-15(12)18(19,20)21)17(26)7-14(11)13-6-16(25)23-22-8-13/h2-9H,10H2,1H3,(H,23,25)
InChIKeyXBPFRUDPEBDXRI-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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Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 168273472
2-[(5-chloro-6-oxo-1H-pyridazin-4-yl)-methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 168279945
N-benzyl-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanediamide
CID 5834153
5-[5-Methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138471637
4-ethyl-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471711
5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138471758
4-ethenyl-5-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471767
4-methyl-5-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471773
4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138471793

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The IUPAC name of 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (CID 138471546) is 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is Cc1cn(Cc2ccccc2C(F)(F)F)c(=O)cc1-c1cn[nH]c(=O)c1.
What is the InChIKey of 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The InChIKey is XBPFRUDPEBDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-11-9-24(10-12-4-2-3-5-15(12)18(19,20)21)17(26)7-14(11)13-6-16(25)23-22-8-13/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
4-[5-methyl-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 4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).