1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H24F2IN7 — CID 111851519

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851519) has the molecular formula C19H24F2IN7 and a molecular weight of 515.35 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111851519
• Molecular Formula: C19H24F2IN7
• Molecular Weight: 515.35 g/mol
• Exact Mass: 515.11
• IUPAC Name: 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1nccn1C(F)F.I
• InChI: InChI=1S/C19H23F2N7.HI/c1-2-22-19(25-13-17-23-9-11-28(17)18(20)21)24-12-15-6-3-4-7-16(15)14-27-10-5-8-26-27;/h3-11,18H,2,12-14H2,1H3,(H2,22,24,25);1H
• InChIKey: YZCMVQFZUJKSOK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	3.40
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 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851519) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1nccn1C(F)F.I.

What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YZCMVQFZUJKSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7.HI/c1-2-22-19(25-13-17-23-9-11-28(17)18(20)21)24-12-15-6-3-4-7-16(15)14-27-10-5-8-26-27;/h3-11,18H,2,12-14H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 515.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).