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

C23H29IN8 — CID 111014314

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

1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014314) has the molecular formula C23H29IN8 and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014314
• Molecular Formula: C23H29IN8
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2ccccn12)NCCCc1cn(-c2ccccc2)nc1C.I
• InChI: InChI=1S/C23H28N8.HI/c1-3-24-23(26-16-22-28-27-21-13-7-8-15-30(21)22)25-14-9-10-19-17-31(29-18(19)2)20-11-5-4-6-12-20;/h4-8,11-13,15,17H,3,9-10,14,16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: BGOXDWLBIALFCS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014314) is 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCCc1cn(-c2ccccc2)nc1C.I.

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

The InChIKey is BGOXDWLBIALFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8.HI/c1-3-24-23(26-16-22-28-27-21-13-7-8-15-30(21)22)25-14-9-10-19-17-31(29-18(19)2)20-11-5-4-6-12-20;/h4-8,11-13,15,17H,3,9-10,14,16H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 544.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).