N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C23H36IN7 — CID 111742300

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742300) has the molecular formula C23H36IN7 and a molecular weight of 537.49 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742300
• Molecular Formula: C23H36IN7
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.21
• IUPAC Name: N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C23H35N7.HI/c1-19(28-11-13-29(14-12-28)22-7-5-4-6-8-22)15-25-23(24-2)30-10-9-20(18-30)21-16-26-27(3)17-21;/h4-8,16-17,19-20H,9-15,18H2,1-3H3,(H,24,25);1H
• InChIKey: XFPCLKNUCKOODA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 51.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.61
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'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111742300) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is XFPCLKNUCKOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7.HI/c1-19(28-11-13-29(14-12-28)22-7-5-4-6-8-22)15-25-23(24-2)30-10-9-20(18-30)21-16-26-27(3)17-21;/h4-8,16-17,19-20H,9-15,18H2,1-3H3,(H,24,25);1H.

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).