5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C23H20N6O4 — CID 50838334

IUPAC5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccccc4)c3=O)n2)cc1OC
InChIInChI=1S/C23H20N6O4/c1-3-32-18-10-9-15(11-19(18)31-2)21-26-20(33-27-21)13-28-14-24-22-17(23(28)30)12-25-29(22)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyOCCIXNMMVPMIIT-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.09
Rot. Bonds7

About 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 50838334) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID50838334
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccccc4)c3=O)n2)cc1OC
InChIInChI=1S/C23H20N6O4/c1-3-32-18-10-9-15(11-19(18)31-2)21-26-20(33-27-21)13-28-14-24-22-17(23(28)30)12-25-29(22)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyOCCIXNMMVPMIIT-UHFFFAOYSA-N
XLogP3.09
TPSA110.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24592755
5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 55545068
1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 50838442
1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 50838371
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559629
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
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 43068142
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 45499997
5-[(2,4-dimethylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2047328
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24592708
2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27375081

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 50838334) is 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccccc4)c3=O)n2)cc1OC.
What is the InChIKey of 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OCCIXNMMVPMIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-3-32-18-10-9-15(11-19(18)31-2)21-26-20(33-27-21)13-28-14-24-22-17(23(28)30)12-25-29(22)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 50838334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).