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

C59H40F3I2N17O2 — CID 158698568

About 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-[(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 158698568) has the molecular formula C59H40F3I2N17O2 and a molecular weight of 1329.89 g/mol. Its IUPAC name is 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-[(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: 158698568
• Molecular Formula: C59H40F3I2N17O2
• Molecular Weight: 1329.89 g/mol
• Exact Mass: 1329.16
• IUPAC Name: 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(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
• InChI: InChI=1S/C16H11FN4.C15H9FN4.C15H10FN3O2.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;1-11-5-3-2-4-9-6(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);2-4H,1H3;1-3H,(H,9,10)/b7-6+;6-5+;5-4+
• InChIKey: IHGBVISBWBSCRS-JBDKVPOESA-N
• XLogP: 13.75
• TPSA: 232.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.89
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[(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 158698568) is 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-[(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-[(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(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.

What is the InChIKey of 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 IHGBVISBWBSCRS-JBDKVPOESA-N. The full InChI is InChI=1S/C16H11FN4.C15H9FN4.C15H10FN3O2.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;1-11-5-3-2-4-9-6(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);2-4H,1H3;1-3H,(H,9,10)/b7-6+;6-5+;5-4+;;.

What are the key properties of 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-[(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 1329.89 g/mol, XLogP of 13.75, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 158698568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).