4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C16H29IN6O — CID 111547026

IUPAC4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-6-17-16(22-9-7-21(8-10-22)14(4)23)18-11-15-12(2)19-20(5)13(15)3;/h6-11H2,1-5H3,(H,17,18);1H
InChIKeyZLAMWPPEDRQTMH-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.28
Rot. Bonds3

About 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111547026) has the molecular formula C16H29IN6O and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111547026
Molecular FormulaC16H29IN6O
Molecular Weight448.35 g/mol
Exact Mass448.14
IUPAC Name4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-6-17-16(22-9-7-21(8-10-22)14(4)23)18-11-15-12(2)19-20(5)13(15)3;/h6-11H2,1-5H3,(H,17,18);1H
InChIKeyZLAMWPPEDRQTMH-UHFFFAOYSA-N
XLogP1.28
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111547026) is 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZLAMWPPEDRQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O.HI/c1-6-17-16(22-9-7-21(8-10-22)14(4)23)18-11-15-12(2)19-20(5)13(15)3;/h6-11H2,1-5H3,(H,17,18);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).