1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C18H28IN7O2 — CID 111279390

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111279390) has the molecular formula C18H28IN7O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111279390
• Molecular Formula: C18H28IN7O2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.13
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCCNc1ccccc1[N+](=O)[O-].I
• InChI: InChI=1S/C18H27N7O2.HI/c1-14-13-15(2)24(23-14)12-6-9-21-18(19-3)22-11-10-20-16-7-4-5-8-17(16)25(26)27;/h4-5,7-8,13,20H,6,9-12H2,1-3H3,(H2,19,21,22);1H
• InChIKey: MKMGHSHRLONTKP-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 109.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111279390) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCCNc1ccccc1[N+](=O)[O-].I.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is MKMGHSHRLONTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.HI/c1-14-13-15(2)24(23-14)12-6-9-21-18(19-3)22-11-10-20-16-7-4-5-8-17(16)25(26)27;/h4-5,7-8,13,20H,6,9-12H2,1-3H3,(H2,19,21,22);1H.

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 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]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111279390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).