ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate

C18H21N5O3 — CID 31746142

About ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 31746142) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate
• PubChem CID: 31746142
• Molecular Formula: C18H21N5O3
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.16
• IUPAC Name: ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(C)n(CC(=O)NCc2nnc3ccccn23)c1C
• InChI: InChI=1S/C18H21N5O3/c1-4-26-18(25)14-9-12(2)23(13(14)3)11-17(24)19-10-16-21-20-15-7-5-6-8-22(15)16/h5-9H,4,10-11H2,1-3H3,(H,19,24)
• InChIKey: VMGRYQNMTPSSNI-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate (CID 31746142) is ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)NCc2nnc3ccccn23)c1C.

What is the InChIKey of ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?

The InChIKey is VMGRYQNMTPSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-26-18(25)14-9-12(2)23(13(14)3)11-17(24)19-10-16-21-20-15-7-5-6-8-22(15)16/h5-9H,4,10-11H2,1-3H3,(H,19,24).

What are the key properties of ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?

ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-dimethyl-1-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 31746142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).