1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C23H28IN5 — CID 111069503

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111069503) has the molecular formula C23H28IN5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111069503
• Molecular Formula: C23H28IN5
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: Cc1nn(-c2ccccc2)cc1CCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
• InChI: InChI=1S/C23H27N5.HI/c1-17-20(16-28(27-17)22-10-3-2-4-11-22)9-6-14-25-23(24)26-21-13-12-18-7-5-8-19(18)15-21;/h2-4,10-13,15-16H,5-9,14H2,1H3,(H3,24,25,26);1H
• InChIKey: ITOFDWPBFUKLKQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 68.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111069503) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is Cc1nn(-c2ccccc2)cc1CCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is ITOFDWPBFUKLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5.HI/c1-17-20(16-28(27-17)22-10-3-2-4-11-22)9-6-14-25-23(24)26-21-13-12-18-7-5-8-19(18)15-21;/h2-4,10-13,15-16H,5-9,14H2,1H3,(H3,24,25,26);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111069503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).