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

C21H29FN6O — CID 109435645

IUPACN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H29FN6O/c1-5-23-20(24-15-21(2,3)16-7-6-8-17(22)11-16)27-9-10-28(19(29)14-27)18-12-25-26(4)13-18/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,23,24)
InChIKeyRBBLELKAFONVNJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.15
Rot. Bonds5

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

N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435645) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435645
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC NameN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H29FN6O/c1-5-23-20(24-15-21(2,3)16-7-6-8-17(22)11-16)27-9-10-28(19(29)14-27)18-12-25-26(4)13-18/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,23,24)
InChIKeyRBBLELKAFONVNJ-UHFFFAOYSA-N
XLogP2.15
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.15
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-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435714
N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434056
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436535
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436092
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436159
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
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433081
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
3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109435800

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435645) is N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is RBBLELKAFONVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-5-23-20(24-15-21(2,3)16-7-6-8-17(22)11-16)27-9-10-28(19(29)14-27)18-12-25-26(4)13-18/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 400.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).