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

C23H36FIN6 — CID 109404990

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 109404990) has the molecular formula C23H36FIN6 and a molecular weight of 542.49 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 109404990
• Molecular Formula: C23H36FIN6
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(Cc2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C23H35FN6.HI/c1-5-21-20(22(6-2)29(4)28-21)15-26-23(25-3)27-19-11-13-30(14-12-19)16-17-7-9-18(24)10-8-17;/h7-10,19H,5-6,11-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: FYTDPAWGIQMMIU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	3.63
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-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 109404990) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NC1CCN(Cc2ccc(F)cc2)CC1.I.

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

The InChIKey is FYTDPAWGIQMMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6.HI/c1-5-21-20(22(6-2)29(4)28-21)15-26-23(25-3)27-19-11-13-30(14-12-19)16-17-7-9-18(24)10-8-17;/h7-10,19H,5-6,11-16H2,1-4H3,(H2,25,26,27);1H.

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.63, 7 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-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109404990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).