1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione

C21H17ClN4O5 — CID 53157867

IUPAC1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCOc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1OC
InChIInChI=1S/C21H17ClN4O5/c1-29-16-8-3-13(11-17(16)30-2)19-23-18(31-24-19)12-25-9-10-26(21(28)20(25)27)15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3
InChIKeyZPXVBFGIIINZMH-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione

1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (PubChem CID 53157867) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
PubChem CID53157867
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCOc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1OC
InChIInChI=1S/C21H17ClN4O5/c1-29-16-8-3-13(11-17(16)30-2)19-23-18(31-24-19)12-25-9-10-26(21(28)20(25)27)15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3
InChIKeyZPXVBFGIIINZMH-UHFFFAOYSA-N
XLogP2.77
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157863
1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157865
1-(3-chlorophenyl)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157872
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
CID 95917568
1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 95917565
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 53157884
3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27375738
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (CID 53157867) is 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is COc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The InChIKey is ZPXVBFGIIINZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/c1-29-16-8-3-13(11-17(16)30-2)19-23-18(31-24-19)12-25-9-10-26(21(28)20(25)27)15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione has a molecular weight of 440.84 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 53157867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).