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

C24H29IN6O — CID 111413113

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

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413113) has the molecular formula C24H29IN6O and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413113
• Molecular Formula: C24H29IN6O
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C24H28N6O.HI/c1-25-24(26-16-19-9-11-22(12-10-19)30-15-4-8-23(30)31)27-17-20-6-2-3-7-21(20)18-29-14-5-13-28-29;/h2-3,5-7,9-14H,4,8,15-18H2,1H3,(H2,25,26,27);1H
• InChIKey: BWBCCPWOUKONGZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.54
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 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111413113) is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ccccc1Cn1cccn1.I.

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

The InChIKey is BWBCCPWOUKONGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.HI/c1-25-24(26-16-19-9-11-22(12-10-19)30-15-4-8-23(30)31)27-17-20-6-2-3-7-21(20)18-29-14-5-13-28-29;/h2-3,5-7,9-14H,4,8,15-18H2,1H3,(H2,25,26,27);1H.

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

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).