2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C19H20F3IN6O — CID 111848430

About 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848430) has the molecular formula C19H20F3IN6O and a molecular weight of 532.31 g/mol. Its IUPAC name is 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111848430
• Molecular Formula: C19H20F3IN6O
• Molecular Weight: 532.31 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1ccccc1OC(F)(F)F.I
• InChI: InChI=1S/C19H19F3N6O.HI/c1-23-18(26-13-15-5-2-3-6-16(15)29-19(20,21)22)25-12-14-7-9-24-17(11-14)28-10-4-8-27-28;/h2-11H,12-13H2,1H3,(H2,23,25,26);1H
• InChIKey: OWZRUPQUBNHAHR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.31
LogP ≤ 5	3.65
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 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848430) is 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2cccn2)c1)NCc1ccccc1OC(F)(F)F.I.

What is the InChIKey of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OWZRUPQUBNHAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O.HI/c1-23-18(26-13-15-5-2-3-6-16(15)29-19(20,21)22)25-12-14-7-9-24-17(11-14)28-10-4-8-27-28;/h2-11H,12-13H2,1H3,(H2,23,25,26);1H.

What are the key properties of 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).