1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C21H27IN6O3 — CID 111541771

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111541771) has the molecular formula C21H27IN6O3 and a molecular weight of 538.39 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111541771
• Molecular Formula: C21H27IN6O3
• Molecular Weight: 538.39 g/mol
• Exact Mass: 538.12
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCCN/C(=N\Cc2ccc([N+](=O)[O-])cc2)NCc2ccco2)n1.I
• InChI: InChI=1S/C21H26N6O3.HI/c1-16-13-17(2)26(25-16)11-4-10-22-21(24-15-20-5-3-12-30-20)23-14-18-6-8-19(9-7-18)27(28)29;/h3,5-9,12-13H,4,10-11,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: BNIFYQOAYOKIAQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111541771) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is Cc1cc(C)n(CCCN/C(=N\Cc2ccc([N+](=O)[O-])cc2)NCc2ccco2)n1.I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is BNIFYQOAYOKIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.HI/c1-16-13-17(2)26(25-16)11-4-10-22-21(24-15-20-5-3-12-30-20)23-14-18-6-8-19(9-7-18)27(28)29;/h3,5-9,12-13H,4,10-11,14-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 538.39 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111541771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).