3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine

C74H52Br2F3I2N24O3+ — CID 158352624

About 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine

3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine (PubChem CID 158352624) has the molecular formula C74H52Br2F3I2N24O3+ and a molecular weight of 1796.00 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine
• PubChem CID: 158352624
• Molecular Formula: C74H52Br2F3I2N24O3+
• Molecular Weight: 1796.00 g/mol
• Exact Mass: 1793.11
• IUPAC Name: 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine
• SMILES: Cn1nc(Br)c2c1ccc[n+]2O.Cn1nc(I)c2ncccc21.Ic1[nH]nc2cccnc12.O=C(O)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2n1.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2n1.[C-]#[N+]c1ccc2c(n1)c(/C=C/c1cccc(F)c1)nn2C.[C-]#[N+]c1ccc2c(n1)c(Br)nn2C
• InChI: InChI=1S/C16H11FN4.C15H9FN4.C15H10FN3O2.C8H5BrN4.C7H7BrN3O.C7H6IN3.C6H4IN3/c1-18-15-9-8-14-16(19-15)13(20-21(14)2)7-6-11-4-3-5-12(17)10-11;1-17-14-8-7-13-15(18-14)12(19-20-13)6-5-10-3-2-4-11(16)9-10;16-10-3-1-2-9(8-10)4-5-11-14-12(19-18-11)6-7-13(17-14)15(20)21;1-10-6-4-3-5-7(11-6)8(9)12-13(5)2;1-10-5-3-2-4-11(12)6(5)7(8)9-10;1-11-5-3-2-4-9-6(5)7(8)10-11;7-6-5-4(9-10-6)2-1-3-8-5/h3-10H,2H3;2-9H,(H,19,20);1-8H,(H,18,19)(H,20,21);3-4H,2H3;2-4,12H,1H3;2-4H,1H3;1-3H,(H,9,10)/q;;;;+1;;/b7-6+;6-5+;5-4+
• InChIKey: FRFXGNLNRKCKMA-QIHUNFBQSA-N
• XLogP: 16.89
• TPSA: 309.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.00
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine (CID 158352624) is 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine is Cn1nc(Br)c2c1ccc[n+]2O.Cn1nc(I)c2ncccc21.Ic1[nH]nc2cccnc12.O=C(O)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2n1.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2n1.[C-]#[N+]c1ccc2c(n1)c(/C=C/c1cccc(F)c1)nn2C.[C-]#[N+]c1ccc2c(n1)c(Br)nn2C.

What is the InChIKey of 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine?

The InChIKey is FRFXGNLNRKCKMA-QIHUNFBQSA-N. The full InChI is InChI=1S/C16H11FN4.C15H9FN4.C15H10FN3O2.C8H5BrN4.C7H7BrN3O.C7H6IN3.C6H4IN3/c1-18-15-9-8-14-16(19-15)13(20-21(14)2)7-6-11-4-3-5-12(17)10-11;1-17-14-8-7-13-15(18-14)12(19-20-13)6-5-10-3-2-4-11(16)9-10;16-10-3-1-2-9(8-10)4-5-11-14-12(19-18-11)6-7-13(17-14)15(20)21;1-10-6-4-3-5-7(11-6)8(9)12-13(5)2;1-10-5-3-2-4-11(12)6(5)7(8)9-10;1-11-5-3-2-4-9-6(5)7(8)10-11;7-6-5-4(9-10-6)2-1-3-8-5/h3-10H,2H3;2-9H,(H,19,20);1-8H,(H,18,19)(H,20,21);3-4H,2H3;2-4,12H,1H3;2-4H,1H3;1-3H,(H,9,10)/q;;;;+1;;/b7-6+;6-5+;5-4+;;;;.

What are the key properties of 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine?

3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine has a molecular weight of 1796.00 g/mol, XLogP of 16.89, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-hydroxy-1-methylpyrazolo[4,3-b]pyridin-4-ium;3-bromo-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1H-pyrazolo[4,3-b]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid;3-iodo-1-methylpyrazolo[4,3-b]pyridine;3-iodo-2H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 158352624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).