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

C22H15F3N6O4 — CID 50838442

IUPAC1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)cnc32)cc1
InChIInChI=1S/C22H15F3N6O4/c1-33-15-8-4-14(5-9-15)31-20-17(10-27-31)21(32)30(12-26-20)11-18-28-19(29-35-18)13-2-6-16(7-3-13)34-22(23,24)25/h2-10,12H,11H2,1H3
InChIKeyXYNSKLUEDWZLMV-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.59
Rot. Bonds6

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

1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 50838442) has the molecular formula C22H15F3N6O4 and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID50838442
Molecular FormulaC22H15F3N6O4
Molecular Weight484.39 g/mol
Exact Mass484.11
IUPAC Name1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)cnc32)cc1
InChIInChI=1S/C22H15F3N6O4/c1-33-15-8-4-14(5-9-15)31-20-17(10-27-31)21(32)30(12-26-20)11-18-28-19(29-35-18)13-2-6-16(7-3-13)34-22(23,24)25/h2-10,12H,11H2,1H3
InChIKeyXYNSKLUEDWZLMV-UHFFFAOYSA-N
XLogP3.59
TPSA110.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

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-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 50838334
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 50787048
5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24592755
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499196
3-(4-methoxyphenyl)-6-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 50787069
5-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 55545068
6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
CID 30759999
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559629
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 50838442) is 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)cnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XYNSKLUEDWZLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O4/c1-33-15-8-4-14(5-9-15)31-20-17(10-27-31)21(32)30(12-26-20)11-18-28-19(29-35-18)13-2-6-16(7-3-13)34-22(23,24)25/h2-10,12H,11H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 484.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 50838442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).