2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C23H35IN8 — CID 111415434

About 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415434) has the molecular formula C23H35IN8 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111415434
• Molecular Formula: C23H35IN8
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.20
• IUPAC Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCN1CCCCC1.I
• InChI: InChI=1S/C23H34N8.HI/c1-2-26-23(28-14-17-30-15-7-4-8-16-30)27-13-9-12-21-20(18-24)22(25)31(29-21)19-10-5-3-6-11-19;/h3,5-6,10-11H,2,4,7-9,12-17,25H2,1H3,(H2,26,27,28);1H
• InChIKey: UGAIZCRJAUVYKZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 107.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
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 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415434) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCN1CCCCC1.I.

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

The InChIKey is UGAIZCRJAUVYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8.HI/c1-2-26-23(28-14-17-30-15-7-4-8-16-30)27-13-9-12-21-20(18-24)22(25)31(29-21)19-10-5-3-6-11-19;/h3,5-6,10-11H,2,4,7-9,12-17,25H2,1H3,(H2,26,27,28);1H.

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).