2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

C23H32IN5O2 — CID 111662012

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111662012) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111662012
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-5-24-22(26-16-23(4,29)21-11-17(2)30-18(21)3)25-12-20-13-27-28(15-20)14-19-9-7-6-8-10-19;/h6-11,13,15,29H,5,12,14,16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: FKGZNWVYRGTDRD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	3.72
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 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (CID 111662012) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCC(C)(O)c1cc(C)oc1C.I.

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

The InChIKey is FKGZNWVYRGTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-5-24-22(26-16-23(4,29)21-11-17(2)30-18(21)3)25-12-20-13-27-28(15-20)14-19-9-7-6-8-10-19;/h6-11,13,15,29H,5,12,14,16H2,1-4H3,(H2,24,25,26);1H.

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

2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111662012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).