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

C19H22IN9 — CID 111013146

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

1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013146) has the molecular formula C19H22IN9 and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111013146
• Molecular Formula: C19H22IN9
• Molecular Weight: 503.35 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C19H21N9.HI/c1-2-20-19(23-14-18-26-25-16-6-3-4-10-27(16)18)22-13-15-7-9-21-17(12-15)28-11-5-8-24-28;/h3-12H,2,13-14H2,1H3,(H2,20,22,23);1H
• InChIKey: TWOMGZXGMLOSFU-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 97.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	2.18
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-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013146) is 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCc1nnc2ccccn12.I.

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

The InChIKey is TWOMGZXGMLOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9.HI/c1-2-20-19(23-14-18-26-25-16-6-3-4-10-27(16)18)22-13-15-7-9-21-17(12-15)28-11-5-8-24-28;/h3-12H,2,13-14H2,1H3,(H2,20,22,23);1H.

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

1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 503.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).