1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone

C25H25N5O2 — CID 53018798

About 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone (PubChem CID 53018798) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone
• PubChem CID: 53018798
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone
• SMILES: Cc1cccc(CC(=O)N2CCc3c(c(-c4nc(Cc5ccccc5)no4)nn3C)C2)c1
• InChI: InChI=1S/C25H25N5O2/c1-17-7-6-10-19(13-17)15-23(31)30-12-11-21-20(16-30)24(27-29(21)2)25-26-22(28-32-25)14-18-8-4-3-5-9-18/h3-10,13H,11-12,14-16H2,1-2H3
• InChIKey: YYJIWFAPLLYYHT-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone?

The IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone (CID 53018798) is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone.

What is the SMILES notation for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone?

The canonical SMILES for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCc3c(c(-c4nc(Cc5ccccc5)no4)nn3C)C2)c1.

What is the InChIKey of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone?

The InChIKey is YYJIWFAPLLYYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-7-6-10-19(13-17)15-23(31)30-12-11-21-20(16-30)24(27-29(21)2)25-26-22(28-32-25)14-18-8-4-3-5-9-18/h3-10,13H,11-12,14-16H2,1-2H3.

What are the key properties of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone?

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 53018798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).