N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C16H22N6O2 — CID 109435779

IUPACN-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccco1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6O2/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/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,17,18)
InChIKeySPLPODKOZWWJJR-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.83
Rot. Bonds4

About N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435779) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435779
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC NameN-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccco1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H22N6O2/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/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,17,18)
InChIKeySPLPODKOZWWJJR-UHFFFAOYSA-N
XLogP0.83
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
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'}

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Related Compounds

N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433561
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435729
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436175
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435122
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434812
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide
CID 109434171
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 110057009
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434689
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435779) is N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1ccco1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is SPLPODKOZWWJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/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/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H,17,18).
What are the key properties of N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 330.39 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-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).