1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C24H27IN6O — CID 111553874

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553874) has the molecular formula C24H27IN6O and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553874
• Molecular Formula: C24H27IN6O
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.13
• IUPAC Name: 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1c(C)nn(-c2ccccc2)c1C.I
• InChI: InChI=1S/C24H26N6O.HI/c1-17-22(18(2)30(29-17)21-12-8-5-9-13-21)15-27-24(25-3)26-14-20-16-31-23(28-20)19-10-6-4-7-11-19;/h4-13,16H,14-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: MAQJMMKBPCFEJV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.63
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 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553874) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1c(C)nn(-c2ccccc2)c1C.I.

What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is MAQJMMKBPCFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.HI/c1-17-22(18(2)30(29-17)21-12-8-5-9-13-21)15-27-24(25-3)26-14-20-16-31-23(28-20)19-10-6-4-7-11-19;/h4-13,16H,14-15H2,1-3H3,(H2,25,26,27);1H.

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

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).