1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H28BrIN6 — CID 111917830

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111917830) has the molecular formula C19H28BrIN6 and a molecular weight of 547.28 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111917830
• Molecular Formula: C19H28BrIN6
• Molecular Weight: 547.28 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1cccn1)NC1CCN(c2ccc(Br)cc2)C1.I
• InChI: InChI=1S/C19H27BrN6.HI/c1-2-21-19(22-10-3-12-26-13-4-11-23-26)24-17-9-14-25(15-17)18-7-5-16(20)6-8-18;/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3,(H2,21,22,24);1H
• InChIKey: NUPZVTYSCQEJIJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.28
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111917830) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NC1CCN(c2ccc(Br)cc2)C1.I.

What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is NUPZVTYSCQEJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6.HI/c1-2-21-19(22-10-3-12-26-13-4-11-23-26)24-17-9-14-25(15-17)18-7-5-16(20)6-8-18;/h4-8,11,13,17H,2-3,9-10,12,14-15H2,1H3,(H2,21,22,24);1H.

What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 547.28 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111917830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).