5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile

C22H23N7O2 — CID 121373351

About 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile

5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 121373351) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile
• PubChem CID: 121373351
• Molecular Formula: C22H23N7O2
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.19
• IUPAC Name: 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C#N)c3)nn2C2COC2)C1
• InChI: InChI=1S/C22H23N7O2/c1-14(30)28-6-5-21-20(11-28)22(26-29(21)18-12-31-13-18)25-17-3-4-19(15(7-17)8-23)16-9-24-27(2)10-16/h3-4,7,9-10,18H,5-6,11-13H2,1-2H3,(H,25,26)
• InChIKey: HFRWIZIFNRKVJR-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile?

The IUPAC name of 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile (CID 121373351) is 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile.

What is the SMILES notation for 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile?

The canonical SMILES for 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C#N)c3)nn2C2COC2)C1.

What is the InChIKey of 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile?

The InChIKey is HFRWIZIFNRKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-14(30)28-6-5-21-20(11-28)22(26-29(21)18-12-31-13-18)25-17-3-4-19(15(7-17)8-23)16-9-24-27(2)10-16/h3-4,7,9-10,18H,5-6,11-13H2,1-2H3,(H,25,26).

What are the key properties of 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile?

5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 121373351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).