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

C19H24F2N6O — CID 109436535

IUPACN'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(F)cc1F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H24F2N6O/c1-3-22-19(23-7-6-14-4-5-15(20)10-17(14)21)26-8-9-27(18(28)13-26)16-11-24-25(2)12-16/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,22,23)
InChIKeyBRYCKHBJGFPADF-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.56
Rot. Bonds5

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

N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436535) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436535
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC NameN'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(F)cc1F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H24F2N6O/c1-3-22-19(23-7-6-14-4-5-15(20)10-17(14)21)26-8-9-27(18(28)13-26)16-11-24-25(2)12-16/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,22,23)
InChIKeyBRYCKHBJGFPADF-UHFFFAOYSA-N
XLogP1.56
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.56
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'}

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Related Compounds

N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436092
N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436532
N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434056
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435673
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433081
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
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'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435763
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435122
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436535) is N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(F)cc1F)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is BRYCKHBJGFPADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O/c1-3-22-19(23-7-6-14-4-5-15(20)10-17(14)21)26-8-9-27(18(28)13-26)16-11-24-25(2)12-16/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,22,23).
What are the key properties of N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 390.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).