N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C17H22ClN7O2 — CID 109436291

About N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436291) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• PubChem CID: 109436291
• Molecular Formula: C17H22ClN7O2
• Molecular Weight: 391.86 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• SMILES: C/N=C(\NCCOc1ccc(Cl)cn1)N1CCN(c2cnn(C)c2)C(=O)C1
• InChI: InChI=1S/C17H22ClN7O2/c1-19-17(20-5-8-27-15-4-3-13(18)9-21-15)24-6-7-25(16(26)12-24)14-10-22-23(2)11-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,19,20)
• InChIKey: FORBTQDEPLFTAJ-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.86
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436291) is N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCCOc1ccc(Cl)cn1)N1CCN(c2cnn(C)c2)C(=O)C1.

What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The InChIKey is FORBTQDEPLFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-19-17(20-5-8-27-15-4-3-13(18)9-21-15)24-6-7-25(16(26)12-24)14-10-22-23(2)11-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,19,20).

What are the key properties of N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 391.86 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).