1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H28IN7 — CID 109407217

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109407217) has the molecular formula C16H28IN7 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109407217
• Molecular Formula: C16H28IN7
• Molecular Weight: 445.35 g/mol
• Exact Mass: 445.15
• IUPAC Name: 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N/C)NCc1ccnn1C.I
• InChI: InChI=1S/C16H27N7.HI/c1-6-14-13(15(7-2)23(5)21-14)11-19-16(17-3)18-10-12-8-9-20-22(12)4;/h8-9H,6-7,10-11H2,1-5H3,(H2,17,18,19);1H
• InChIKey: WRRCHXQTEDYGJR-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 109407217) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)NCc1ccnn1C.I.

What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is WRRCHXQTEDYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7.HI/c1-6-14-13(15(7-2)23(5)21-14)11-19-16(17-3)18-10-12-8-9-20-22(12)4;/h8-9H,6-7,10-11H2,1-5H3,(H2,17,18,19);1H.

What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109407217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).