1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H25F3IN5 — CID 111083856

About 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111083856) has the molecular formula C19H25F3IN5 and a molecular weight of 507.34 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111083856
• Molecular Formula: C19H25F3IN5
• Molecular Weight: 507.34 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: Cc1cc(C)n(-c2ccc(C/N=C(\N)NCC3CCC3)c(C(F)(F)F)c2)n1.I
• InChI: InChI=1S/C19H24F3N5.HI/c1-12-8-13(2)27(26-12)16-7-6-15(17(9-16)19(20,21)22)11-25-18(23)24-10-14-4-3-5-14;/h6-9,14H,3-5,10-11H2,1-2H3,(H3,23,24,25);1H
• InChIKey: BRIGIHVVRVFFSO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 68.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111083856) is 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cc1cc(C)n(-c2ccc(C/N=C(\N)NCC3CCC3)c(C(F)(F)F)c2)n1.I.

What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is BRIGIHVVRVFFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5.HI/c1-12-8-13(2)27(26-12)16-7-6-15(17(9-16)19(20,21)22)11-25-18(23)24-10-14-4-3-5-14;/h6-9,14H,3-5,10-11H2,1-2H3,(H3,23,24,25);1H.

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

1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 507.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111083856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).