tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

C21H22N10O3 — CID 134303230

About tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 134303230) has the molecular formula C21H22N10O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
• PubChem CID: 134303230
• Molecular Formula: C21H22N10O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(C(C#N)C(N)=O)nn34)cn2)C1
• InChI: InChI=1S/C21H22N10O3/c1-20(2,3)34-19(33)29-11-21(12-29,5-6-22)30-10-13(9-26-30)18-25-7-4-15-27-17(28-31(15)18)14(8-23)16(24)32/h4,7,9-10,14H,5,11-12H2,1-3H3,(H2,24,32)
• InChIKey: BJPJCEQYABIZIK-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 181.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (CID 134303230) is tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(C(C#N)C(N)=O)nn34)cn2)C1.

What is the InChIKey of tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?

The InChIKey is BJPJCEQYABIZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O3/c1-20(2,3)34-19(33)29-11-21(12-29,5-6-22)30-10-13(9-26-30)18-25-7-4-15-27-17(28-31(15)18)14(8-23)16(24)32/h4,7,9-10,14H,5,11-12H2,1-3H3,(H2,24,32).

What are the key properties of tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?

tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 134303230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).