1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C20H30IN9 — CID 111995608

About 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111995608) has the molecular formula C20H30IN9 and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111995608
• Molecular Formula: C20H30IN9
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nnc2ccccn12)NC1CCCN(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H29N9.HI/c1-3-21-20(22-10-9-19-26-25-18-8-4-5-12-29(18)19)24-16-7-6-11-28(14-16)17-13-23-27(2)15-17;/h4-5,8,12-13,15-16H,3,6-7,9-11,14H2,1-2H3,(H2,21,22,24);1H
• InChIKey: JSMWVRNTNYLCIG-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111995608) is 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CCCN(c2cnn(C)c2)C1.I.

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

The InChIKey is JSMWVRNTNYLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9.HI/c1-3-21-20(22-10-9-19-26-25-18-8-4-5-12-29(18)19)24-16-7-6-11-28(14-16)17-13-23-27(2)15-17;/h4-5,8,12-13,15-16H,3,6-7,9-11,14H2,1-2H3,(H2,21,22,24);1H.

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

1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 523.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111995608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).