1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C19H16N10 — CID 140883099

About 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 140883099) has the molecular formula C19H16N10 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 140883099
• Molecular Formula: C19H16N10
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.16
• IUPAC Name: 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: [C-]#[N+]Cn1cc(-c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)nn1
• InChI: InChI=1S/C19H16N10/c1-12(2)25-16-5-18(22-9-15(16)17-10-28(11-21-3)27-26-17)29-19-14(8-24-29)4-13(6-20)7-23-19/h4-5,7-10,12H,11H2,1-2H3,(H,22,25)
• InChIKey: AOEOHOLEKLNYFG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 140883099) is 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is [C-]#[N+]Cn1cc(-c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)nn1.

What is the InChIKey of 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is AOEOHOLEKLNYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N10/c1-12(2)25-16-5-18(22-9-15(16)17-10-28(11-21-3)27-26-17)29-19-14(8-24-29)4-13(6-20)7-23-19/h4-5,7-10,12H,11H2,1-2H3,(H,22,25).

What are the key properties of 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 384.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(isocyanomethyl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 140883099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).