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

C20H18N10 — CID 140883104

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

1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 140883104) has the molecular formula C20H18N10 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 140883104
• Molecular Formula: C20H18N10
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.17
• IUPAC Name: 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: [C-]#[N+]CCc1cn(-c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)nn1
• InChI: InChI=1S/C20H18N10/c1-13(2)26-17-7-19(30-20-15(10-25-30)6-14(8-21)9-24-20)23-11-18(17)29-12-16(27-28-29)4-5-22-3/h6-7,9-13H,4-5H2,1-2H3,(H,23,26)
• InChIKey: RLTSJQSMCBFWGU-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	2.55
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-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 140883104) is 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is [C-]#[N+]CCc1cn(-c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)nn1.

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

The InChIKey is RLTSJQSMCBFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N10/c1-13(2)26-17-7-19(30-20-15(10-25-30)6-14(8-21)9-24-20)23-11-18(17)29-12-16(27-28-29)4-5-22-3/h6-7,9-13H,4-5H2,1-2H3,(H,23,26).

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

1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2-isocyanoethyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 140883104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).