2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H32IN7 — CID 111851585

About 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851585) has the molecular formula C26H32IN7 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111851585
• Molecular Formula: C26H32IN7
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C26H31N7.HI/c1-21-23(20-33(31-21)25-13-4-3-5-14-25)12-8-15-28-26(27-2)29-18-22-10-6-7-11-24(22)19-32-17-9-16-30-32;/h3-7,9-11,13-14,16-17,20H,8,12,15,18-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: LHHCLMIPAOTXTQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851585) is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1Cn1cccn1.I.

What is the InChIKey of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is LHHCLMIPAOTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7.HI/c1-21-23(20-33(31-21)25-13-4-3-5-14-25)12-8-15-28-26(27-2)29-18-22-10-6-7-11-24(22)19-32-17-9-16-30-32;/h3-7,9-11,13-14,16-17,20H,8,12,15,18-19H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 569.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).