N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H21F4IN6O — CID 109435122

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109435122) has the molecular formula C18H21F4IN6O and a molecular weight of 540.30 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435122
• Molecular Formula: C18H21F4IN6O
• Molecular Weight: 540.30 g/mol
• Exact Mass: 540.08
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1c(F)c(F)cc(F)c1F)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H20F4N6O.HI/c1-3-23-18(24-8-12-16(21)13(19)6-14(20)17(12)22)27-4-5-28(15(29)10-27)11-7-25-26(2)9-11;/h6-7,9H,3-5,8,10H2,1-2H3,(H,23,24);1H
• InChIKey: FWNWYPVISFXGMU-UHFFFAOYSA-N
• XLogP: 2.41
• 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	540.30
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109435122) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(F)c(F)cc(F)c1F)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is FWNWYPVISFXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N6O.HI/c1-3-23-18(24-8-12-16(21)13(19)6-14(20)17(12)22)27-4-5-28(15(29)10-27)11-7-25-26(2)9-11;/h6-7,9H,3-5,8,10H2,1-2H3,(H,23,24);1H.

What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).