6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile

C12H6F3N3O — CID 82420881

IUPAC6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)nn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F3N3O/c1-6-4-10(19)8(5-16)17-18(6)9-3-2-7(13)11(14)12(9)15/h2-4H,1H3
InChIKeyXJGXRSOKIGCNAR-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.83
Rot. Bonds1

About 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile

6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile (PubChem CID 82420881) has the molecular formula C12H6F3N3O and a molecular weight of 265.19 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile
PubChem CID82420881
Molecular FormulaC12H6F3N3O
Molecular Weight265.19 g/mol
Exact Mass265.05
IUPAC Name6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)nn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F3N3O/c1-6-4-10(19)8(5-16)17-18(6)9-3-2-7(13)11(14)12(9)15/h2-4H,1H3
InChIKeyXJGXRSOKIGCNAR-UHFFFAOYSA-N
XLogP1.83
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-6-methyl-4-oxopyridazine-3-carbonitrile
CID 82422026
3-(1-aminoethyl)-6-methyl-1-(2,3,4-trifluorophenyl)pyridazin-4-one
CID 82420897
6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile
CID 82420859
2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile
CID 82420869
5-acetyl-2-methyl-1-(2,3,4-trifluorophenyl)pyridin-4-one
CID 82420875
3-(aminomethyl)-1-(2,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82421541
3-(aminomethyl)-1-(2,4-dichlorophenyl)-6-methylpyridazin-4-one
CID 82419280
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82421548
1-(4-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363464
1-(5-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43556030
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile?
The IUPAC name of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile (CID 82420881) is 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile is Cc1cc(=O)c(C#N)nn1-c1ccc(F)c(F)c1F.
What is the InChIKey of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile?
The InChIKey is XJGXRSOKIGCNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O/c1-6-4-10(19)8(5-16)17-18(6)9-3-2-7(13)11(14)12(9)15/h2-4H,1H3.
What are the key properties of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile?
6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile has a molecular weight of 265.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridazine-3-carbonitrile is sourced from PubChem (CID 82420881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).