1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C21H26ClIN6 — CID 111131165

About 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111131165) has the molecular formula C21H26ClIN6 and a molecular weight of 524.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111131165
• Molecular Formula: C21H26ClIN6
• Molecular Weight: 524.84 g/mol
• Exact Mass: 524.10
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H25ClN6.HI/c1-4-23-21(25-12-17-5-8-19(22)9-6-17)26-14-18-7-10-20(24-13-18)28-16(3)11-15(2)27-28;/h5-11,13H,4,12,14H2,1-3H3,(H2,23,25,26);1H
• InChIKey: PTUWFBHGIVDUOJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111131165) is 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is PTUWFBHGIVDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6.HI/c1-4-23-21(25-12-17-5-8-19(22)9-6-17)26-14-18-7-10-20(24-13-18)28-16(3)11-15(2)27-28;/h5-11,13H,4,12,14H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 524.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111131165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).