1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C19H27F2IN6O — CID 111921560

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111921560) has the molecular formula C19H27F2IN6O and a molecular weight of 520.37 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111921560
• Molecular Formula: C19H27F2IN6O
• Molecular Weight: 520.37 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnn1C)NC1CCN(c2ccccc2OC(F)F)C1.I
• InChI: InChI=1S/C19H26F2N6O.HI/c1-3-22-19(23-12-15-8-10-24-26(15)2)25-14-9-11-27(13-14)16-6-4-5-7-17(16)28-18(20)21;/h4-8,10,14,18H,3,9,11-13H2,1-2H3,(H2,22,23,25);1H
• InChIKey: DMRGOZMTUDISEQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	2.97
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-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111921560) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NC1CCN(c2ccccc2OC(F)F)C1.I.

What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is DMRGOZMTUDISEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N6O.HI/c1-3-22-19(23-12-15-8-10-24-26(15)2)25-14-9-11-27(13-14)16-6-4-5-7-17(16)28-18(20)21;/h4-8,10,14,18H,3,9,11-13H2,1-2H3,(H2,22,23,25);1H.

What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 520.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).