N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide

C19H33N7O — CID 109435297

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H33N7O/c1-3-20-19(21-8-4-5-9-24-10-6-7-11-24)25-12-13-26(18(27)16-25)17-14-22-23(2)15-17/h14-15H,3-13,16H2,1-2H3,(H,20,21)
InChIKeyJLMLIUKFJQARMJ-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.91
Rot. Bonds7

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide (PubChem CID 109435297) has the molecular formula C19H33N7O and a molecular weight of 375.52 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
PubChem CID109435297
Molecular FormulaC19H33N7O
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H33N7O/c1-3-20-19(21-8-4-5-9-24-10-6-7-11-24)25-12-13-26(18(27)16-25)17-14-22-23(2)15-17/h14-15H,3-13,16H2,1-2H3,(H,20,21)
InChIKeyJLMLIUKFJQARMJ-UHFFFAOYSA-N
XLogP0.91
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide
CID 109436571
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436674
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436171
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 109433082
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
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-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
CID 109433467

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide (CID 109435297) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
The InChIKey is JLMLIUKFJQARMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O/c1-3-20-19(21-8-4-5-9-24-10-6-7-11-24)25-12-13-26(18(27)16-25)17-14-22-23(2)15-17/h14-15H,3-13,16H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide has a molecular weight of 375.52 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).