N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C23H31IN8 — CID 111205239

About N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205239) has the molecular formula C23H31IN8 and a molecular weight of 546.46 g/mol. Its IUPAC name is N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111205239
• Molecular Formula: C23H31IN8
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.17
• IUPAC Name: N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C23H30N8.HI/c1-4-24-22(29-13-15-30(16-14-29)23-25-11-8-12-26-23)27-17-21-18(2)28-31(19(21)3)20-9-6-5-7-10-20;/h5-12H,4,13-17H2,1-3H3,(H,24,27);1H
• InChIKey: RKGTUNMAULPLBV-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 74.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	3.18
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'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205239) is N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(C)nn(-c2ccccc2)c1C)N1CCN(c2ncccn2)CC1.I.

What is the InChIKey of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is RKGTUNMAULPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8.HI/c1-4-24-22(29-13-15-30(16-14-29)23-25-11-8-12-26-23)27-17-21-18(2)28-31(19(21)3)20-9-6-5-7-10-20;/h5-12H,4,13-17H2,1-3H3,(H,24,27);1H.

What are the key properties of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).