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

C22H18N6O3 — CID 50838371

IUPAC1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccccc5C)no4)cnc32)cc1
InChIInChI=1S/C22H18N6O3/c1-14-5-3-4-6-17(14)20-25-19(31-26-20)12-27-13-23-21-18(22(27)29)11-24-28(21)15-7-9-16(30-2)10-8-15/h3-11,13H,12H2,1-2H3
InChIKeyLUCMUCQTCJGLFT-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.00
Rot. Bonds5

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

1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 50838371) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID50838371
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccccc5C)no4)cnc32)cc1
InChIInChI=1S/C22H18N6O3/c1-14-5-3-4-6-17(14)20-25-19(31-26-20)12-27-13-23-21-18(22(27)29)11-24-28(21)15-7-9-16(30-2)10-8-15/h3-11,13H,12H2,1-2H3
InChIKeyLUCMUCQTCJGLFT-UHFFFAOYSA-N
XLogP3.00
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 50838442
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559629
5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 50838334
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 43068142
5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 55545068
5-[(2,4-dimethylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2047328
5-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160468
1-(4-methoxyphenyl)-5-(2-methylprop-2-enyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 155976989
5-[(4-methoxyphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926660
1-(4-methylphenyl)-5-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160449
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40672171

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 50838371) is 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccccc5C)no4)cnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LUCMUCQTCJGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-14-5-3-4-6-17(14)20-25-19(31-26-20)12-27-13-23-21-18(22(27)29)11-24-28(21)15-7-9-16(30-2)10-8-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 414.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 50838371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).