1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C19H28ClFIN5 — CID 111578036

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111578036) has the molecular formula C19H28ClFIN5 and a molecular weight of 507.82 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111578036
• Molecular Formula: C19H28ClFIN5
• Molecular Weight: 507.82 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(F)cc1Cl.I
• InChI: InChI=1S/C19H27ClFN5.HI/c1-4-22-19(23-9-5-11-26-15(3)12-14(2)25-26)24-10-8-16-6-7-17(21)13-18(16)20;/h6-7,12-13H,4-5,8-11H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WYCNAABNXLRGRW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.82
LogP ≤ 5	4.10
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-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111578036) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(F)cc1Cl.I.

What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

The InChIKey is WYCNAABNXLRGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5.HI/c1-4-22-19(23-9-5-11-26-15(3)12-14(2)25-26)24-10-8-16-6-7-17(21)13-18(16)20;/h6-7,12-13H,4-5,8-11H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 507.82 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111578036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).