2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile

C12H7F2N3O — CID 22235236

IUPAC2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
SMILESCc1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1
InChIInChI=1S/C12H7F2N3O/c1-7-2-12(18)17(16-6-7)11-4-9(13)8(5-15)3-10(11)14/h2-4,6H,1H3
InChIKeyJFPHTAKTJPFICL-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.69
Rot. Bonds1

About 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile

2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile (PubChem CID 22235236) has the molecular formula C12H7F2N3O and a molecular weight of 247.20 g/mol. Its IUPAC name is 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
PubChem CID22235236
Molecular FormulaC12H7F2N3O
Molecular Weight247.20 g/mol
Exact Mass247.06
IUPAC Name2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
SMILESCc1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1
InChIInChI=1S/C12H7F2N3O/c1-7-2-12(18)17(16-6-7)11-4-9(13)8(5-15)3-10(11)14/h2-4,6H,1H3
InChIKeyJFPHTAKTJPFICL-UHFFFAOYSA-N
XLogP1.69
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-2-fluoro-4-methylphenyl)-5-methylpyridazin-3-one
CID 68604561
4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
CID 22235227
4-fluoro-2-methyl-5-(4-methyl-6-oxopyridazin-1-yl)benzamide
CID 68604559
2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
CID 12040809
4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
CID 22078108
2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
CID 22078110
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
2,5-difluoro-4-(5-oxo-4H-pyrazol-1-yl)benzonitrile
CID 22392643
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
CID 142031219
4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
CID 10936040
5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile
CID 97036063
3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548665

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile (CID 22235236) is 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile is Cc1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1.
What is the InChIKey of 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile?
The InChIKey is JFPHTAKTJPFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O/c1-7-2-12(18)17(16-6-7)11-4-9(13)8(5-15)3-10(11)14/h2-4,6H,1H3.
What are the key properties of 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile?
2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile has a molecular weight of 247.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile is sourced from PubChem (CID 22235236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).