N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide

C22H31IN6O — CID 109432588

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109432588) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432588
• Molecular Formula: C22H31IN6O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NC1CC1c1ccc(C(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H30N6O.HI/c1-15(2)16-5-7-17(8-6-16)19-11-20(19)25-22(23-3)27-9-10-28(21(29)14-27)18-12-24-26(4)13-18;/h5-8,12-13,15,19-20H,9-11,14H2,1-4H3,(H,23,25);1H
• InChIKey: UQYCJEKBECHYHC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
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 N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide (CID 109432588) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CC1c1ccc(C(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is UQYCJEKBECHYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-15(2)16-5-7-17(8-6-16)19-11-20(19)25-22(23-3)27-9-10-28(21(29)14-27)18-12-24-26(4)13-18;/h5-8,12-13,15,19-20H,9-11,14H2,1-4H3,(H,23,25);1H.

What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(4-propan-2-ylphenyl)cyclopropyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).