1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C25H30FIN6O — CID 111519448

About 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111519448) has the molecular formula C25H30FIN6O and a molecular weight of 576.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111519448
• Molecular Formula: C25H30FIN6O
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.15
• IUPAC Name: 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1ccn(-c2ccc(F)cc2)n1.I
• InChI: InChI=1S/C25H29FN6O.HI/c1-2-27-25(29-18-19-5-9-22(10-6-19)31-16-3-4-24(31)33)28-15-13-21-14-17-32(30-21)23-11-7-20(26)8-12-23;/h5-12,14,17H,2-4,13,15-16,18H2,1H3,(H2,27,28,29);1H
• InChIKey: WTGBFKILXKVMMO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	4.05
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 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111519448) is 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1ccn(-c2ccc(F)cc2)n1.I.

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

The InChIKey is WTGBFKILXKVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O.HI/c1-2-27-25(29-18-19-5-9-22(10-6-19)31-16-3-4-24(31)33)28-15-13-21-14-17-32(30-21)23-11-7-20(26)8-12-23;/h5-12,14,17H,2-4,13,15-16,18H2,1H3,(H2,27,28,29);1H.

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

1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111519448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).