1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide

C24H28IN7O2 — CID 111379392

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111379392) has the molecular formula C24H28IN7O2 and a molecular weight of 573.44 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111379392
• Molecular Formula: C24H28IN7O2
• Molecular Weight: 573.44 g/mol
• Exact Mass: 573.13
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C24H27N7O2.HI/c1-27-24(29-13-11-17-9-10-21-22(14-17)33-16-32-21)28-12-5-8-20-19(15-25)23(26)31(30-20)18-6-3-2-4-7-18;/h2-4,6-7,9-10,14H,5,8,11-13,16,26H2,1H3,(H2,27,28,29);1H
• InChIKey: PQPAAGKJQJGWMP-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111379392) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is PQPAAGKJQJGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.HI/c1-27-24(29-13-11-17-9-10-21-22(14-17)33-16-32-21)28-12-5-8-20-19(15-25)23(26)31(30-20)18-6-3-2-4-7-18;/h2-4,6-7,9-10,14H,5,8,11-13,16,26H2,1H3,(H2,27,28,29);1H.

What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 573.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111379392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).