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

C17H11ClF3N3O2 — CID 138471938

IUPAC4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Cl)c1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C17H11ClF3N3O2/c18-13-8-22-23-16(26)15(13)10-5-6-24(14(25)7-10)9-11-3-1-2-4-12(11)17(19,20)21/h1-8H,9H2,(H,23,26)
InChIKeyAEFQVOHYKIYQSF-UHFFFAOYSA-N
MW381.74 g/mol
LogP3.32
Rot. Bonds3

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

4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (PubChem CID 138471938) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
PubChem CID138471938
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(Cl)c1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1
InChIInChI=1S/C17H11ClF3N3O2/c18-13-8-22-23-16(26)15(13)10-5-6-24(14(25)7-10)9-11-3-1-2-4-12(11)17(19,20)21/h1-8H,9H2,(H,23,26)
InChIKeyAEFQVOHYKIYQSF-UHFFFAOYSA-N
XLogP3.32
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 53.32
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
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
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
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxamide
CID 168273740
2-[(5-chloro-6-oxo-1H-pyridazin-4-yl)-methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 168279945
2-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 168283908
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxamide
CID 168295945
5-chloro-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 32879334
4,5-Dichloro-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 112779444
4-[5-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-yl]-1H-pyridazin-6-one
CID 138471546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The IUPAC name of 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one (CID 138471938) is 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is O=c1[nH]ncc(Cl)c1-c1ccn(Cc2ccccc2C(F)(F)F)c(=O)c1.
What is the InChIKey of 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
The InChIKey is AEFQVOHYKIYQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c18-13-8-22-23-16(26)15(13)10-5-6-24(14(25)7-10)9-11-3-1-2-4-12(11)17(19,20)21/h1-8H,9H2,(H,23,26).
What are the key properties of 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one?
4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one has a molecular weight of 381.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).