1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

C22H34FIN6 — CID 109405412

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 109405412) has the molecular formula C22H34FIN6 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 109405412
• Molecular Formula: C22H34FIN6
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C22H33FN6.HI/c1-5-20-19(21(6-2)28(4)27-20)15-25-22(24-3)26-17-10-12-29(13-11-17)18-9-7-8-16(23)14-18;/h7-9,14,17H,5-6,10-13,15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: SSCXQQFJZBITOA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.64
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 109405412) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(c2cccc(F)c2)CC1.I.

What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

The InChIKey is SSCXQQFJZBITOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6.HI/c1-5-20-19(21(6-2)28(4)27-20)15-25-22(24-3)26-17-10-12-29(13-11-17)18-9-7-8-16(23)14-18;/h7-9,14,17H,5-6,10-13,15H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109405412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).