5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine

C55H48N26O — CID 160986948

About 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine

5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine (PubChem CID 160986948) has the molecular formula C55H48N26O and a molecular weight of 1089.17 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
• PubChem CID: 160986948
• Molecular Formula: C55H48N26O
• Molecular Weight: 1089.17 g/mol
• Exact Mass: 1088.45
• IUPAC Name: 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
• SMILES: CCn1cc(-c2cnc3nnn(Cc4[nH]nc5ccccc45)c3n2)cn1.COCc1ccc2ccc([C@H](C)n3nnc4ncc(-c5cnn(C)c5)nc43)cn12.[C-]#[N+]Cn1cc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)cn1
• InChI: InChI=1S/C20H20N8O.C18H13N9.C17H15N9/c1-13(14-4-5-16-6-7-17(12-29-3)27(16)11-14)28-20-19(24-25-28)21-9-18(23-20)15-8-22-26(2)10-15;1-19-12-26-11-14(7-21-26)16-8-20-17-18(22-16)27(24-23-17)10-13-4-5-15-3-2-6-25(15)9-13;1-2-25-9-11(7-19-25)14-8-18-16-17(20-14)26(24-23-16)10-15-12-5-3-4-6-13(12)21-22-15/h4-11,13H,12H2,1-3H3;2-9,11H,10,12H2;3-9H,2,10H2,1H3,(H,21,22)/t13-;;/m0../s1
• InChIKey: TUCHCGBRENSFRH-GXKRWWSZSA-N
• XLogP: 6.92
• TPSA: 274.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.17
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?

The IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine (CID 160986948) is 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine.

What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?

The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine is CCn1cc(-c2cnc3nnn(Cc4[nH]nc5ccccc45)c3n2)cn1.COCc1ccc2ccc([C@H](C)n3nnc4ncc(-c5cnn(C)c5)nc43)cn12.[C-]#[N+]Cn1cc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)cn1.

What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?

The InChIKey is TUCHCGBRENSFRH-GXKRWWSZSA-N. The full InChI is InChI=1S/C20H20N8O.C18H13N9.C17H15N9/c1-13(14-4-5-16-6-7-17(12-29-3)27(16)11-14)28-20-19(24-25-28)21-9-18(23-20)15-8-22-26(2)10-15;1-19-12-26-11-14(7-21-26)16-8-20-17-18(22-16)27(24-23-17)10-13-4-5-15-3-2-6-25(15)9-13;1-2-25-9-11(7-19-25)14-8-18-16-17(20-14)26(24-23-16)10-15-12-5-3-4-6-13(12)21-22-15/h4-11,13H,12H2,1-3H3;2-9,11H,10,12H2;3-9H,2,10H2,1H3,(H,21,22)/t13-;;/m0../s1.

What are the key properties of 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine?

5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine has a molecular weight of 1089.17 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-ethylpyrazol-4-yl)-3-(2H-indazol-3-ylmethyl)triazolo[4,5-b]pyrazine;3-(indolizin-6-ylmethyl)-5-[1-(isocyanomethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[(1S)-1-[3-(methoxymethyl)indolizin-6-yl]ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine is sourced from PubChem (CID 160986948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).