1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

C21H32IN7O — CID 111280538

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111280538) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111280538
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(N2CCNC(=O)C2)cc1.I
• InChI: InChI=1S/C21H31N7O.HI/c1-16-13-17(2)28(26-16)11-4-9-24-21(22-3)25-14-18-5-7-19(8-6-18)27-12-10-23-20(29)15-27;/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,29)(H2,22,24,25);1H
• InChIKey: NQTONJDSMPKEEA-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 86.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111280538) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(N2CCNC(=O)C2)cc1.I.

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

The InChIKey is NQTONJDSMPKEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-16-13-17(2)28(26-16)11-4-9-24-21(22-3)25-14-18-5-7-19(8-6-18)27-12-10-23-20(29)15-27;/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,29)(H2,22,24,25);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111280538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).