1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide

C20H23FIN5O2 — CID 111821215

About 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (PubChem CID 111821215) has the molecular formula C20H23FIN5O2 and a molecular weight of 511.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111821215
• Molecular Formula: C20H23FIN5O2
• Molecular Weight: 511.34 g/mol
• Exact Mass: 511.09
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCc2ccn(-c3ccc(F)cc3)n2)cc1OC.I
• InChI: InChI=1S/C20H22FN5O2.HI/c1-27-18-8-5-16(13-19(18)28-2)24-20(22)23-11-9-15-10-12-26(25-15)17-6-3-14(21)4-7-17;/h3-8,10,12-13H,9,11H2,1-2H3,(H3,22,23,24);1H
• InChIKey: YIXHJHLDDUSACR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 86.69 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	511.34
LogP ≤ 5	3.62
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-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide (CID 111821215) is 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2ccn(-c3ccc(F)cc3)n2)cc1OC.I.

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

The InChIKey is YIXHJHLDDUSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2.HI/c1-27-18-8-5-16(13-19(18)28-2)24-20(22)23-11-9-15-10-12-26(25-15)17-6-3-14(21)4-7-17;/h3-8,10,12-13H,9,11H2,1-2H3,(H3,22,23,24);1H.

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

1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide has a molecular weight of 511.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111821215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).