1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide

C23H26IN5O — CID 119140875

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 119140875) has the molecular formula C23H26IN5O and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119140875
• Molecular Formula: C23H26IN5O
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.12
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1nn(-c2ccccc2)c2c1CCC2)NC1CCOc2ccccc21
• InChI: InChI=1S/C23H25N5O.HI/c24-23(26-19-13-14-29-22-12-5-4-9-18(19)22)25-15-20-17-10-6-11-21(17)28(27-20)16-7-2-1-3-8-16;/h1-5,7-9,12,19H,6,10-11,13-15H2,(H3,24,25,26);1H
• InChIKey: YJSZSTCFMDOFJF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 77.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide (CID 119140875) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1nn(-c2ccccc2)c2c1CCC2)NC1CCOc2ccccc21.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is YJSZSTCFMDOFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.HI/c24-23(26-19-13-14-29-22-12-5-4-9-18(19)22)25-15-20-17-10-6-11-21(17)28(27-20)16-7-2-1-3-8-16;/h1-5,7-9,12,19H,6,10-11,13-15H2,(H3,24,25,26);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).