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

C17H12F3N3O2 — CID 138471758

IUPAC5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nccc1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)14-4-2-1-3-12(14)10-23-8-6-11(9-15(23)24)13-5-7-21-22-16(13)25/h1-9H,10H2,(H,22,25)
InChIKeyBANBVVAGEATXEM-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.67
Rot. Bonds3

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

5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (PubChem CID 138471758) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
PubChem CID138471758
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nccc1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)14-4-2-1-3-12(14)10-23-8-6-11(9-15(23)24)13-5-7-21-22-16(13)25/h1-9H,10H2,(H,22,25)
InChIKeyBANBVVAGEATXEM-UHFFFAOYSA-N
XLogP2.67
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.67
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

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
N-(3-(6-oxopyridazin-1(6H)-yl)propyl)-2-(trifluoromethyl)benzamide
CID 30948471
1-(6-oxo-1H-pyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 53203789
4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 168273472
2-Benzyl-4-(trifluoromethyl)pyridazin-3-one
CID 69788345
4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138471546
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
4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138471938
5-chloro-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138472149
5-methyl-4-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138472373

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (CID 138471758) is 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is O=c1[nH]nccc1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1.
What is the InChIKey of 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The InChIKey is BANBVVAGEATXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)14-4-2-1-3-12(14)10-23-8-6-11(9-15(23)24)13-5-7-21-22-16(13)25/h1-9H,10H2,(H,22,25).
What are the key properties of 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one has a molecular weight of 347.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).