N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide

C14H21IN6O — CID 109435238

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
SMILESC#CC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C14H20N6O.HI/c1-4-6-16-14(15-5-2)19-7-8-20(13(21)11-19)12-9-17-18(3)10-12;/h1,9-10H,5-8,11H2,2-3H3,(H,15,16);1H
InChIKeyXRZHJEIUQDLXHU-UHFFFAOYSA-N
MW416.27 g/mol
LogP0.29
Rot. Bonds3

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435238) has the molecular formula C14H21IN6O and a molecular weight of 416.27 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109435238
Molecular FormulaC14H21IN6O
Molecular Weight416.27 g/mol
Exact Mass416.08
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
SMILESC#CC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C14H20N6O.HI/c1-4-6-16-14(15-5-2)19-7-8-20(13(21)11-19)12-9-17-18(3)10-12;/h1,9-10H,5-8,11H2,2-3H3,(H,15,16);1H
InChIKeyXRZHJEIUQDLXHU-UHFFFAOYSA-N
XLogP0.29
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 50.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433491

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide (CID 109435238) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide is C#CC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XRZHJEIUQDLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.HI/c1-4-6-16-14(15-5-2)19-7-8-20(13(21)11-19)12-9-17-18(3)10-12;/h1,9-10H,5-8,11H2,2-3H3,(H,15,16);1H.
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 416.27 g/mol, XLogP of 0.29, 3 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'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).