2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

C19H16BrN5 — CID 135617519

About 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (PubChem CID 135617519) has the molecular formula C19H16BrN5 and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
• PubChem CID: 135617519
• Molecular Formula: C19H16BrN5
• Molecular Weight: 394.28 g/mol
• Exact Mass: 393.06
• IUPAC Name: 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
• SMILES: [C-]#[N+]C1=C(C2CCCC2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br
• InChI: InChI=1S/C19H16BrN5/c1-22-18-15(13-8-4-7-12(9-21)16(13)20)14-10-23-25-19(14)24-17(18)11-5-2-3-6-11/h4,7-8,10-11,15H,2-3,5-6H2,(H2,23,24,25)
• InChIKey: UWTIFSSJHYMLNA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 68.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.28
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (CID 135617519) is 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

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

The canonical SMILES for 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is [C-]#[N+]C1=C(C2CCCC2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.

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

The InChIKey is UWTIFSSJHYMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5/c1-22-18-15(13-8-4-7-12(9-21)16(13)20)14-10-23-25-19(14)24-17(18)11-5-2-3-6-11/h4,7-8,10-11,15H,2-3,5-6H2,(H2,23,24,25).

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

2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile has a molecular weight of 394.28 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 135617519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).