1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide

C21H33FIN5O — CID 111625491

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111625491) has the molecular formula C21H33FIN5O and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111625491
• Molecular Formula: C21H33FIN5O
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(CCOC)c1C)NCC(C)(C)c1cccc(F)c1.I
• InChI: InChI=1S/C21H32FN5O.HI/c1-15-19(16(2)27(26-15)10-11-28-6)13-24-20(23-5)25-14-21(3,4)17-8-7-9-18(22)12-17;/h7-9,12H,10-11,13-14H2,1-6H3,(H2,23,24,25);1H
• InChIKey: AQPDICMFGLHPOX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.55
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-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111625491) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1c(C)nn(CCOC)c1C)NCC(C)(C)c1cccc(F)c1.I.

What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is AQPDICMFGLHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O.HI/c1-15-19(16(2)27(26-15)10-11-28-6)13-24-20(23-5)25-14-21(3,4)17-8-7-9-18(22)12-17;/h7-9,12H,10-11,13-14H2,1-6H3,(H2,23,24,25);1H.

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

1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).