1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

C21H34IN5O2 — CID 110050425

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110050425) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110050425
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCCN/C(=N\CC2CCCCO2)NCCc2ccco2)n1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-17-15-18(2)26(25-17)12-6-10-22-21(23-11-9-19-8-5-14-27-19)24-16-20-7-3-4-13-28-20;/h5,8,14-15,20H,3-4,6-7,9-13,16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: CRHFSVSYBFEQRA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 76.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110050425) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is Cc1cc(C)n(CCCN/C(=N\CC2CCCCO2)NCCc2ccco2)n1.I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is CRHFSVSYBFEQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-17-15-18(2)26(25-17)12-6-10-22-21(23-11-9-19-8-5-14-27-19)24-16-20-7-3-4-13-28-20;/h5,8,14-15,20H,3-4,6-7,9-13,16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110050425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).