N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H30IN5O — CID 110056139

About N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110056139) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 110056139
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CC(N/C(=N/CCc1ccco1)N1CCC(c2cnn(C)c2)C1)c1ccccc1.I
• InChI: InChI=1S/C23H29N5O.HI/c1-18(19-7-4-3-5-8-19)26-23(24-12-10-22-9-6-14-29-22)28-13-11-20(17-28)21-15-25-27(2)16-21;/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,24,26);1H
• InChIKey: OXOPOWCTNQPKKX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 58.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 110056139) is N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide is CC(N/C(=N/CCc1ccco1)N1CCC(c2cnn(C)c2)C1)c1ccccc1.I.

What is the InChIKey of N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is OXOPOWCTNQPKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-18(19-7-4-3-5-8-19)26-23(24-12-10-22-9-6-14-29-22)28-13-11-20(17-28)21-15-25-27(2)16-21;/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,24,26);1H.

What are the key properties of N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide?

N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110056139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).