N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide

C20H30F3N7O — CID 111997837

About N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide

N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111997837) has the molecular formula C20H30F3N7O and a molecular weight of 441.50 g/mol. Its IUPAC name is N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
• PubChem CID: 111997837
• Molecular Formula: C20H30F3N7O
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.25
• IUPAC Name: N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
• SMILES: CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(Cc2cnn(C)c2)C1
• InChI: InChI=1S/C20H30F3N7O/c1-4-24-18(30-9-5-15(14-30)11-16-12-27-29(3)13-16)26-7-6-19(31,20(21,22)23)17-25-8-10-28(17)2/h8,10,12-13,15,31H,4-7,9,11,14H2,1-3H3,(H,24,26)
• InChIKey: ROSKDFIJJXDISN-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?

The IUPAC name of N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide (CID 111997837) is N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(Cc2cnn(C)c2)C1.

What is the InChIKey of N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?

The InChIKey is ROSKDFIJJXDISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N7O/c1-4-24-18(30-9-5-15(14-30)11-16-12-27-29(3)13-16)26-7-6-19(31,20(21,22)23)17-25-8-10-28(17)2/h8,10,12-13,15,31H,4-7,9,11,14H2,1-3H3,(H,24,26).

What are the key properties of N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide?

N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 441.50 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111997837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).