2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C23H33IN8 — CID 111851855

About 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111851855) has the molecular formula C23H33IN8 and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111851855
• Molecular Formula: C23H33IN8
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C23H32N8.HI/c1-24-23(25-13-7-12-22-29-28-21-11-3-2-6-16-31(21)22)26-17-19-9-4-5-10-20(19)18-30-15-8-14-27-30;/h4-5,8-10,14-15H,2-3,6-7,11-13,16-18H2,1H3,(H2,24,25,26);1H
• InChIKey: HVSNJLQGAYAZHJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	3.17
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 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111851855) is 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)NCc1ccccc1Cn1cccn1.I.

What is the InChIKey of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is HVSNJLQGAYAZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8.HI/c1-24-23(25-13-7-12-22-29-28-21-11-3-2-6-16-31(21)22)26-17-19-9-4-5-10-20(19)18-30-15-8-14-27-30;/h4-5,8-10,14-15H,2-3,6-7,11-13,16-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 548.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111851855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).