1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C22H33IN8 — CID 111541787

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111541787) has the molecular formula C22H33IN8 and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111541787
• Molecular Formula: C22H33IN8
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.19
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCCN/C(=N\Cc2nnc(C)n2C)NC(C)c2ccccc2)n1.I
• InChI: InChI=1S/C22H32N8.HI/c1-16-14-17(2)30(28-16)13-9-12-23-22(24-15-21-27-26-19(4)29(21)5)25-18(3)20-10-7-6-8-11-20;/h6-8,10-11,14,18H,9,12-13,15H2,1-5H3,(H2,23,24,25);1H
• InChIKey: HSPJTZRVAICXLF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 84.95 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	536.47
LogP ≤ 5	3.44
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 111541787) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is Cc1cc(C)n(CCCN/C(=N\Cc2nnc(C)n2C)NC(C)c2ccccc2)n1.I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The InChIKey is HSPJTZRVAICXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8.HI/c1-16-14-17(2)30(28-16)13-9-12-23-22(24-15-21-27-26-19(4)29(21)5)25-18(3)20-10-7-6-8-11-20;/h6-8,10-11,14,18H,9,12-13,15H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 536.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111541787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).