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

C21H32ClFIN5O — CID 111569322

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111569322) has the molecular formula C21H32ClFIN5O and a molecular weight of 551.88 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111569322
• Molecular Formula: C21H32ClFIN5O
• Molecular Weight: 551.88 g/mol
• Exact Mass: 551.13
• IUPAC Name: 1-[2-(2-chloro-4-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)c1ccc(F)cc1Cl.I
• InChI: InChI=1S/C21H31ClFN5O.HI/c1-14-17(15(2)28(27-14)9-10-29-6)12-25-20(24-5)26-13-21(3,4)18-8-7-16(23)11-19(18)22;/h7-8,11H,9-10,12-13H2,1-6H3,(H2,24,25,26);1H
• InChIKey: NUFRELBEKSMFLX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.88
LogP ≤ 5	4.20
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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111569322) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2-chloro-4-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)c1ccc(F)cc1Cl.I.

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

The InChIKey is NUFRELBEKSMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN5O.HI/c1-14-17(15(2)28(27-14)9-10-29-6)12-25-20(24-5)26-13-21(3,4)18-8-7-16(23)11-19(18)22;/h7-8,11H,9-10,12-13H2,1-6H3,(H2,24,25,26);1H.

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

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 551.88 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111569322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).