N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H27IN6S — CID 111740757

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740757) has the molecular formula C21H27IN6S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111740757
• Molecular Formula: C21H27IN6S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(-c2ccccc2)n1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C21H26N6S.HI/c1-3-22-21(27-10-9-17(14-27)18-11-24-26(2)13-18)23-12-19-15-28-20(25-19)16-7-5-4-6-8-16;/h4-8,11,13,15,17H,3,9-10,12,14H2,1-2H3,(H,22,23);1H
• InChIKey: CAKNDUMKZOYGFG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111740757) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1csc(-c2ccccc2)n1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is CAKNDUMKZOYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S.HI/c1-3-22-21(27-10-9-17(14-27)18-11-24-26(2)13-18)23-12-19-15-28-20(25-19)16-7-5-4-6-8-16;/h4-8,11,13,15,17H,3,9-10,12,14H2,1-2H3,(H,22,23);1H.

What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).