1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H30IN5O2 — CID 111661004

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111661004) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111661004
• Molecular Formula: C22H30IN5O2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C22H29N5O2.HI/c1-5-23-21(25-15-22(4,28)20-11-16(2)29-17(20)3)24-12-18-13-26-27(14-18)19-9-7-6-8-10-19;/h6-11,13-14,28H,5,12,15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: UIIYZRKSWWLYKP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111661004) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(C)(O)c1cc(C)oc1C.I.

What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is UIIYZRKSWWLYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-5-23-21(25-15-22(4,28)20-11-16(2)29-17(20)3)24-12-18-13-26-27(14-18)19-9-7-6-8-10-19;/h6-11,13-14,28H,5,12,15H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111661004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).