1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C23H29FIN5 — CID 111361270

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111361270) has the molecular formula C23H29FIN5 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111361270
• Molecular Formula: C23H29FIN5
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCCc1ccccc1F.I
• InChI: InChI=1S/C23H28FN5.HI/c1-18-20(17-29(28-18)21-11-4-3-5-12-21)10-8-15-26-23(25-2)27-16-14-19-9-6-7-13-22(19)24;/h3-7,9,11-13,17H,8,10,14-16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RUTITKONJNFBEL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111361270) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCCc1ccccc1F.I.

What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is RUTITKONJNFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5.HI/c1-18-20(17-29(28-18)21-11-4-3-5-12-21)10-8-15-26-23(25-2)27-16-14-19-9-6-7-13-22(19)24;/h3-7,9,11-13,17H,8,10,14-16H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111361270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).