3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile

C21H19N3O — CID 23659814

IUPAC3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(Cc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C21H19N3O/c1-15-8-16(2)10-19(9-15)12-20-6-7-21(25)24(23-20)14-18-5-3-4-17(11-18)13-22/h3-11H,12,14H2,1-2H3
InChIKeyAHHVQLXFJOYQGU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.37
Rot. Bonds4

About 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile

3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile (PubChem CID 23659814) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
PubChem CID23659814
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(Cc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c1
InChIInChI=1S/C21H19N3O/c1-15-8-16(2)10-19(9-15)12-20-6-7-21(25)24(23-20)14-18-5-3-4-17(11-18)13-22/h3-11H,12,14H2,1-2H3
InChIKeyAHHVQLXFJOYQGU-UHFFFAOYSA-N
XLogP3.37
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
CID 23660217
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
CID 118717080
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
CID 53201568

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile (CID 23659814) is 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile is Cc1cc(C)cc(Cc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile?
The InChIKey is AHHVQLXFJOYQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15-8-16(2)10-19(9-15)12-20-6-7-21(25)24(23-20)14-18-5-3-4-17(11-18)13-22/h3-11H,12,14H2,1-2H3.
What are the key properties of 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile?
3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23659814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).