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

C21H15N7O5 — CID 43068142

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

5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 43068142) has the molecular formula C21H15N7O5 and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 43068142
• Molecular Formula: C21H15N7O5
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.11
• IUPAC Name: 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)n1
• InChI: InChI=1S/C21H15N7O5/c1-32-17-9-5-2-6-13(17)19-24-18(33-25-19)11-26-12-22-20-14(21(26)29)10-23-27(20)15-7-3-4-8-16(15)28(30)31/h2-10,12H,11H2,1H3
• InChIKey: LEMKDSVDJSGMNE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 144.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 43068142) is 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)n1.

What is the InChIKey of 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is LEMKDSVDJSGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O5/c1-32-17-9-5-2-6-13(17)19-24-18(33-25-19)11-26-12-22-20-14(21(26)29)10-23-27(20)15-7-3-4-8-16(15)28(30)31/h2-10,12H,11H2,1H3.

What are the key properties of 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 445.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 43068142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).