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

C19H34IN7O — CID 111279338

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111279338) has the molecular formula C19H34IN7O and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111279338
• Molecular Formula: C19H34IN7O
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCc1c(C)nn(CCOC)c1C.I
• InChI: InChI=1S/C19H33N7O.HI/c1-14-12-15(2)25(23-14)9-7-8-21-19(20-5)22-13-18-16(3)24-26(17(18)4)10-11-27-6;/h12H,7-11,13H2,1-6H3,(H2,20,21,22);1H
• InChIKey: NTKOKZVUFBKSTN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111279338) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1c(C)nn(CCOC)c1C.I.

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

The InChIKey is NTKOKZVUFBKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O.HI/c1-14-12-15(2)25(23-14)9-7-8-21-19(20-5)22-13-18-16(3)24-26(17(18)4)10-11-27-6;/h12H,7-11,13H2,1-6H3,(H2,20,21,22);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111279338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).