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

C21H23F3IN5O — CID 111871682

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

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871682) has the molecular formula C21H23F3IN5O and a molecular weight of 545.35 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871682
• Molecular Formula: C21H23F3IN5O
• Molecular Weight: 545.35 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C21H22F3N5O.HI/c1-25-20(26-11-16-7-9-19(10-8-16)30-15-21(22,23)24)27-12-17-13-28-29(14-17)18-5-3-2-4-6-18;/h2-10,13-14H,11-12,15H2,1H3,(H2,25,26,27);1H
• InChIKey: FLHRGKUYQKFXHI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871682) is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1cnn(-c2ccccc2)c1.I.

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

The InChIKey is FLHRGKUYQKFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O.HI/c1-25-20(26-11-16-7-9-19(10-8-16)30-15-21(22,23)24)27-12-17-13-28-29(14-17)18-5-3-2-4-6-18;/h2-10,13-14H,11-12,15H2,1H3,(H2,25,26,27);1H.

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

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 545.35 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).