6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

C25H22ClFN6O2 — CID 160983720

About 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 160983720) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 160983720
• Molecular Formula: C25H22ClFN6O2
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.15
• IUPAC Name: 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: Cc1[nH]nc2nc(-c3ccc([N+](=O)[O-])cc3F)c(C#N)c(-c3ccc(N4CCCCC4)cc3)c12.Cl
• InChI: InChI=1S/C25H21FN6O2.ClH/c1-15-22-23(16-5-7-17(8-6-16)31-11-3-2-4-12-31)20(14-27)24(28-25(22)30-29-15)19-10-9-18(32(33)34)13-21(19)26;/h5-10,13H,2-4,11-12H2,1H3,(H,28,29,30);1H
• InChIKey: GKAIKINLJNKWTL-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 160983720) is 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cc1[nH]nc2nc(-c3ccc([N+](=O)[O-])cc3F)c(C#N)c(-c3ccc(N4CCCCC4)cc3)c12.Cl.

What is the InChIKey of 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is GKAIKINLJNKWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2.ClH/c1-15-22-23(16-5-7-17(8-6-16)31-11-3-2-4-12-31)20(14-27)24(28-25(22)30-29-15)19-10-9-18(32(33)34)13-21(19)26;/h5-10,13H,2-4,11-12H2,1H3,(H,28,29,30);1H.

What are the key properties of 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 492.94 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 160983720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).