1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C22H27F3IN7 — CID 111850973

About 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111850973) has the molecular formula C22H27F3IN7 and a molecular weight of 573.41 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111850973
• Molecular Formula: C22H27F3IN7
• Molecular Weight: 573.41 g/mol
• Exact Mass: 573.13
• IUPAC Name: 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCNc1ncccc1C(F)(F)F.I
• InChI: InChI=1S/C22H26F3N7.HI/c1-2-26-21(29-13-12-28-20-19(22(23,24)25)9-5-10-27-20)30-15-17-7-3-4-8-18(17)16-32-14-6-11-31-32;/h3-11,14H,2,12-13,15-16H2,1H3,(H,27,28)(H2,26,29,30);1H
• InChIKey: ZBSZSMGBZQLZTF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 79.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.41
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111850973) is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCNc1ncccc1C(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The InChIKey is ZBSZSMGBZQLZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7.HI/c1-2-26-21(29-13-12-28-20-19(22(23,24)25)9-5-10-27-20)30-15-17-7-3-4-8-18(17)16-32-14-6-11-31-32;/h3-11,14H,2,12-13,15-16H2,1H3,(H,27,28)(H2,26,29,30);1H.

What are the key properties of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 573.41 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111850973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).