4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

C21H16N6O — CID 135876898

About 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (PubChem CID 135876898) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
• PubChem CID: 135876898
• Molecular Formula: C21H16N6O
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.14
• IUPAC Name: 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
• SMILES: Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(C#N)cc1)CC(=O)N2
• InChI: InChI=1S/C21H16N6O/c1-12-19-15(14-8-6-13(11-22)7-9-14)10-18(28)25-20(19)27(26-12)21-23-16-4-2-3-5-17(16)24-21/h2-9,15H,10H2,1H3,(H,23,24)(H,25,28)
• InChIKey: CXBVMAJQLKKHMR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.40
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?

The IUPAC name of 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (CID 135876898) is 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(C#N)cc1)CC(=O)N2.

What is the InChIKey of 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?

The InChIKey is CXBVMAJQLKKHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c1-12-19-15(14-8-6-13(11-22)7-9-14)10-18(28)25-20(19)27(26-12)21-23-16-4-2-3-5-17(16)24-21/h2-9,15H,10H2,1H3,(H,23,24)(H,25,28).

What are the key properties of 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?

4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile has a molecular weight of 368.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135876898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).