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

C22H19ClN4O4 — CID 53157865

IUPAC1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCC(C)Oc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1
InChIInChI=1S/C22H19ClN4O4/c1-14(2)30-18-9-3-15(4-10-18)20-24-19(31-25-20)13-26-11-12-27(22(29)21(26)28)17-7-5-16(23)6-8-17/h3-12,14H,13H2,1-2H3
InChIKeyTVOARKRKMUGMLZ-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.54
Rot. Bonds6

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

1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (PubChem CID 53157865) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
PubChem CID53157865
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCC(C)Oc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1
InChIInChI=1S/C22H19ClN4O4/c1-14(2)30-18-9-3-15(4-10-18)20-24-19(31-25-20)13-26-11-12-27(22(29)21(26)28)17-7-5-16(23)6-8-17/h3-12,14H,13H2,1-2H3
InChIKeyTVOARKRKMUGMLZ-UHFFFAOYSA-N
XLogP3.54
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157867
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-chlorophenyl)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157872
3-(4-chlorophenyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131141
3-[(3-chlorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499190
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372325
3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499208
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
1-(4-chlorophenyl)-4-(2-methylpropyl)pyrazine-2,3-dione
CID 30566086
(3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257127

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (CID 53157865) is 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is CC(C)Oc1ccc(-c2noc(Cn3ccn(-c4ccc(Cl)cc4)c(=O)c3=O)n2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The InChIKey is TVOARKRKMUGMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-14(2)30-18-9-3-15(4-10-18)20-24-19(31-25-20)13-26-11-12-27(22(29)21(26)28)17-7-5-16(23)6-8-17/h3-12,14H,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione has a molecular weight of 438.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 53157865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).