N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H32IN5O3 — CID 111741678

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741678) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111741678
• Molecular Formula: C21H32IN5O3
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C21H31N5O3.HI/c1-6-22-21(26-8-7-16(14-26)17-12-24-25(2)13-17)23-11-15-9-18(27-3)20(29-5)19(10-15)28-4;/h9-10,12-13,16H,6-8,11,14H2,1-5H3,(H,22,23);1H
• InChIKey: BVDWFZOOQGFOPB-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 73.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111741678) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is BVDWFZOOQGFOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-6-22-21(26-8-7-16(14-26)17-12-24-25(2)13-17)23-11-15-9-18(27-3)20(29-5)19(10-15)28-4;/h9-10,12-13,16H,6-8,11,14H2,1-5H3,(H,22,23);1H.

What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).