N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C16H27IN6O2 — CID 109435774

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C16H26N6O2.HI/c1-3-17-16(18-10-14-5-4-8-24-14)21-6-7-22(15(23)12-21)13-9-19-20(2)11-13;/h9,11,14H,3-8,10,12H2,1-2H3,(H,17,18);1H
InChIKeyIFUPDIDXXJTJNE-UHFFFAOYSA-N
MW462.34 g/mol
LogP0.83
Rot. Bonds4

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109435774) has the molecular formula C16H27IN6O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109435774
Molecular FormulaC16H27IN6O2
Molecular Weight462.34 g/mol
Exact Mass462.12
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C16H26N6O2.HI/c1-3-17-16(18-10-14-5-4-8-24-14)21-6-7-22(15(23)12-21)13-9-19-20(2)11-13;/h9,11,14H,3-8,10,12H2,1-2H3,(H,17,18);1H
InChIKeyIFUPDIDXXJTJNE-UHFFFAOYSA-N
XLogP0.83
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434028
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434808
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434798
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434809
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435732
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436526
N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435113
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 109435774) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCO1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IFUPDIDXXJTJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2.HI/c1-3-17-16(18-10-14-5-4-8-24-14)21-6-7-22(15(23)12-21)13-9-19-20(2)11-13;/h9,11,14H,3-8,10,12H2,1-2H3,(H,17,18);1H.
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).