N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C19H25ClN6O2 — CID 109435173

IUPACN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H25ClN6O2/c1-3-21-19(22-11-17(27)15-6-4-5-7-16(15)20)25-8-9-26(18(28)13-25)14-10-23-24(2)12-14/h4-7,10,12,17,27H,3,8-9,11,13H2,1-2H3,(H,21,22)
InChIKeyDXXKJZRSHRELHK-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.42
Rot. Bonds5

About N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435173) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435173
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H25ClN6O2/c1-3-21-19(22-11-17(27)15-6-4-5-7-16(15)20)25-8-9-26(18(28)13-25)14-10-23-24(2)12-14/h4-7,10,12,17,27H,3,8-9,11,13H2,1-2H3,(H,21,22)
InChIKeyDXXKJZRSHRELHK-UHFFFAOYSA-N
XLogP1.42
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433081
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434739
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 109434107
N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435622
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436095
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435741
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433061
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995683
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435173) is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is DXXKJZRSHRELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-3-21-19(22-11-17(27)15-6-4-5-7-16(15)20)25-8-9-26(18(28)13-25)14-10-23-24(2)12-14/h4-7,10,12,17,27H,3,8-9,11,13H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 404.90 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).