2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C18H17N5O4 — CID 9380365

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-c2noc(Cn3nc(C)c(C)c(C#N)c3=O)n2)c(OC)c1
InChIInChI=1S/C18H17N5O4/c1-10-11(2)21-23(18(24)14(10)8-19)9-16-20-17(22-27-16)13-6-5-12(25-3)7-15(13)26-4/h5-7H,9H2,1-4H3
InChIKeyPIKGOIHYPJRJLS-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.85
Rot. Bonds5

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9380365) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9380365
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-c2noc(Cn3nc(C)c(C)c(C#N)c3=O)n2)c(OC)c1
InChIInChI=1S/C18H17N5O4/c1-10-11(2)21-23(18(24)14(10)8-19)9-16-20-17(22-27-16)13-6-5-12(25-3)7-15(13)26-4/h5-7H,9H2,1-4H3
InChIKeyPIKGOIHYPJRJLS-UHFFFAOYSA-N
XLogP1.85
TPSA116.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5,6-dimethyl-3-oxo-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9309213
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
CID 50819524
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332
5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9380342
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 9291181
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 55411798
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
3-(2,4-dimethoxyphenyl)-5-(2-pyrazol-1-ylpropyl)-1,2,4-oxadiazole
CID 138000258
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364
(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 92786855
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-methylaniline
CID 78820649
1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86928556

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9380365) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is COc1ccc(-c2noc(Cn3nc(C)c(C)c(C#N)c3=O)n2)c(OC)c1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is PIKGOIHYPJRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-10-11(2)21-23(18(24)14(10)8-19)9-16-20-17(22-27-16)13-6-5-12(25-3)7-15(13)26-4/h5-7H,9H2,1-4H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 367.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9380365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).