5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

C22H16BrN5O3 — CID 53076222

IUPAC5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ccn3n2)c1
InChIInChI=1S/C22H16BrN5O3/c1-30-17-7-3-4-14(11-17)18-12-19-22(29)27(8-9-28(19)25-18)13-20-24-21(26-31-20)15-5-2-6-16(23)10-15/h2-12H,13H2,1H3
InChIKeySKYYBOXHTUPLGC-UHFFFAOYSA-N
MW478.31 g/mol
LogP4.03
Rot. Bonds5

About 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53076222) has the molecular formula C22H16BrN5O3 and a molecular weight of 478.31 g/mol. Its IUPAC name is 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53076222
Molecular FormulaC22H16BrN5O3
Molecular Weight478.31 g/mol
Exact Mass477.04
IUPAC Name5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ccn3n2)c1
InChIInChI=1S/C22H16BrN5O3/c1-30-17-7-3-4-14(11-17)18-12-19-22(29)27(8-9-28(19)25-18)13-20-24-21(26-31-20)15-5-2-6-16(23)10-15/h2-12H,13H2,1H3
InChIKeySKYYBOXHTUPLGC-UHFFFAOYSA-N
XLogP4.03
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 27372312
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076258
5-ethyl-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 172906425
5-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53076246
2-(4-methylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076177
2-naphthalen-1-yl-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076279
5-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372687
2-(1,3-benzodioxol-5-yl)-5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076196
5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372876
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372325
2-(4-ethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076191

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 53076222) is 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is COc1cccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ccn3n2)c1.
What is the InChIKey of 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SKYYBOXHTUPLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O3/c1-30-17-7-3-4-14(11-17)18-12-19-22(29)27(8-9-28(19)25-18)13-20-24-21(26-31-20)15-5-2-6-16(23)10-15/h2-12H,13H2,1H3.
What are the key properties of 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 478.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53076222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).