1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C22H27IN8 — CID 111850695

About 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111850695) has the molecular formula C22H27IN8 and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111850695
• Molecular Formula: C22H27IN8
• Molecular Weight: 530.42 g/mol
• Exact Mass: 530.14
• IUPAC Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1nnc2ccccn12.I
• InChI: InChI=1S/C22H26N8.HI/c1-2-23-22(24-13-11-21-28-27-20-10-5-6-15-30(20)21)25-16-18-8-3-4-9-19(18)17-29-14-7-12-26-29;/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H2,23,24,25);1H
• InChIKey: VQTOTRKGUBBNJG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111850695) is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1nnc2ccccn12.I.

What is the InChIKey of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is VQTOTRKGUBBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8.HI/c1-2-23-22(24-13-11-21-28-27-20-10-5-6-15-30(20)21)25-16-18-8-3-4-9-19(18)17-29-14-7-12-26-29;/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 530.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).