2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

C79H77BrClN25O6 — CID 159892706

About 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole

2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (PubChem CID 159892706) has the molecular formula C79H77BrClN25O6 and a molecular weight of 1588.01 g/mol. Its IUPAC name is 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
• PubChem CID: 159892706
• Molecular Formula: C79H77BrClN25O6
• Molecular Weight: 1588.01 g/mol
• Exact Mass: 1585.54
• IUPAC Name: 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
• SMILES: [C-]#[N+]C1=C(C2CCCN2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.[C-]#[N+]C1=C(C2CCCN2)Nc2[nH]ncc2C1c1cccc2nonc12.[C-]#[N+]C1=C(C2CCCN2C(=O)OC(C)(C)C)Nc2[nH]ncc2C1c1cccc2nonc12.[C-]#[N+]C1=C(C2CCCN2C(=O)OC(C)(C)C)Nc2[nH]ncc2C1c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O2.C22H23N7O3.C18H15BrN6.C17H15N7O/c1-22(2,3)30-21(29)28-11-7-10-16(28)18-19(24-4)17(13-8-5-6-9-15(13)23)14-12-25-27-20(14)26-18;1-22(2,3)31-21(30)29-10-6-9-15(29)18-19(23-4)16(13-11-24-26-20(13)25-18)12-7-5-8-14-17(12)28-32-27-14;1-21-17-14(11-5-2-4-10(8-20)15(11)19)12-9-23-25-18(12)24-16(17)13-6-3-7-22-13;1-18-16-13(9-4-2-5-12-14(9)24-25-23-12)10-8-20-22-17(10)21-15(16)11-6-3-7-19-11/h5-6,8-9,12,16-17H,7,10-11H2,1-3H3,(H2,25,26,27);5,7-8,11,15-16H,6,9-10H2,1-3H3,(H2,24,25,26);2,4-5,9,13-14,22H,3,6-7H2,(H2,23,24,25);2,4-5,8,11,13,19H,3,6-7H2,(H2,20,21,22)
• InChIKey: NUYNKAZNCWPUBN-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 365.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.01
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?

The IUPAC name of 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole (CID 159892706) is 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole.

What is the SMILES notation for 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?

The canonical SMILES for 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is [C-]#[N+]C1=C(C2CCCN2)Nc2[nH]ncc2C1c1cccc(C#N)c1Br.[C-]#[N+]C1=C(C2CCCN2)Nc2[nH]ncc2C1c1cccc2nonc12.[C-]#[N+]C1=C(C2CCCN2C(=O)OC(C)(C)C)Nc2[nH]ncc2C1c1cccc2nonc12.[C-]#[N+]C1=C(C2CCCN2C(=O)OC(C)(C)C)Nc2[nH]ncc2C1c1ccccc1Cl.

What is the InChIKey of 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?

The InChIKey is NUYNKAZNCWPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2.C22H23N7O3.C18H15BrN6.C17H15N7O/c1-22(2,3)30-21(29)28-11-7-10-16(28)18-19(24-4)17(13-8-5-6-9-15(13)23)14-12-25-27-20(14)26-18;1-22(2,3)31-21(30)29-10-6-9-15(29)18-19(23-4)16(13-11-24-26-20(13)25-18)12-7-5-8-14-17(12)28-32-27-14;1-21-17-14(11-5-2-4-10(8-20)15(11)19)12-9-23-25-18(12)24-16(17)13-6-3-7-22-13;1-18-16-13(9-4-2-5-12-14(9)24-25-23-12)10-8-20-22-17(10)21-15(16)11-6-3-7-19-11/h5-6,8-9,12,16-17H,7,10-11H2,1-3H3,(H2,25,26,27);5,7-8,11,15-16H,6,9-10H2,1-3H3,(H2,24,25,26);2,4-5,9,13-14,22H,3,6-7H2,(H2,23,24,25);2,4-5,8,11,13,19H,3,6-7H2,(H2,20,21,22).

What are the key properties of 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole?

2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole has a molecular weight of 1588.01 g/mol, XLogP of 15.05, 8 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile;tert-butyl 2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(2-chlorophenyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate;4-(5-isocyano-6-pyrrolidin-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 159892706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).