3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C55H52BBrN12O2 — CID 165039895

About 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 165039895) has the molecular formula C55H52BBrN12O2 and a molecular weight of 1003.82 g/mol. Its IUPAC name is 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 165039895
• Molecular Formula: C55H52BBrN12O2
• Molecular Weight: 1003.82 g/mol
• Exact Mass: 1002.36
• IUPAC Name: 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: Brc1[nH]nc2ccncc12.C.CC(Nc1c(C#N)cnc2ccc(-c3n[nH]c4ccncc34)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
• InChI: InChI=1S/C24H26BN3O2.C24H18N6.C6H4BrN3.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-15(16-5-3-2-4-6-16)28-23-18(12-25)13-27-21-8-7-17(11-19(21)23)24-20-14-26-10-9-22(20)29-30-24;7-6-4-3-8-2-1-5(4)9-10-6;/h6-13,15-16H,1-5H3,(H,27,28);2-11,13-15H,1H3,(H,27,28)(H,29,30);1-3H,(H,9,10);1H4
• InChIKey: NYKUMVLRPITGAZ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 199.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.82
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 165039895) is 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is Brc1[nH]nc2ccncc12.C.CC(Nc1c(C#N)cnc2ccc(-c3n[nH]c4ccncc34)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.

What is the InChIKey of 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is NYKUMVLRPITGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O2.C24H18N6.C6H4BrN3.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-15(16-5-3-2-4-6-16)28-23-18(12-25)13-27-21-8-7-17(11-19(21)23)24-20-14-26-10-9-22(20)29-30-24;7-6-4-3-8-2-1-5(4)9-10-6;/h6-13,15-16H,1-5H3,(H,27,28);2-11,13-15H,1H3,(H,27,28)(H,29,30);1-3H,(H,9,10);1H4.

What are the key properties of 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1003.82 g/mol, XLogP of 12.15, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2H-pyrazolo[4,3-c]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrazolo[4,3-c]pyridin-3-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 165039895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).