2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C25H29IN6O — CID 111863743

About 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863743) has the molecular formula C25H29IN6O and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863743
• Molecular Formula: C25H29IN6O
• Molecular Weight: 556.45 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C25H28N6O.HI/c1-19-4-8-21(9-5-19)24-30-22(18-32-24)13-16-28-25(26-2)27-15-12-20-6-10-23(11-7-20)31-17-3-14-29-31;/h3-11,14,17-18H,12-13,15-16H2,1-2H3,(H2,26,27,28);1H
• InChIKey: NGWOTNYABIPTJH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863743) is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is NGWOTNYABIPTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O.HI/c1-19-4-8-21(9-5-19)24-30-22(18-32-24)13-16-28-25(26-2)27-15-12-20-6-10-23(11-7-20)31-17-3-14-29-31;/h3-11,14,17-18H,12-13,15-16H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).