N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H28FIN6O — CID 109436108

About N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436108) has the molecular formula C21H28FIN6O and a molecular weight of 526.40 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436108
• Molecular Formula: C21H28FIN6O
• Molecular Weight: 526.40 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H27FN6O.HI/c1-3-23-20(24-15-21(8-9-21)17-6-4-5-7-18(17)22)27-10-11-28(19(29)14-27)16-12-25-26(2)13-16;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,23,24);1H
• InChIKey: LQENTCRIHGVEMH-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	2.52
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-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436108) is N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is LQENTCRIHGVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O.HI/c1-3-23-20(24-15-21(8-9-21)17-6-4-5-7-18(17)22)27-10-11-28(19(29)14-27)16-12-25-26(2)13-16;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).