N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

C21H26N8O — CID 109434417

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H26N8O/c1-22-21(27-10-11-28(20(30)16-27)19-13-24-26(2)15-19)23-9-8-17-12-25-29(14-17)18-6-4-3-5-7-18/h3-7,12-15H,8-11,16H2,1-2H3,(H,22,23)
InChIKeyPPRXSLRHFNCBOF-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.07
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 109434417) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID109434417
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H26N8O/c1-22-21(27-10-11-28(20(30)16-27)19-13-24-26(2)15-19)23-9-8-17-12-25-29(14-17)18-6-4-3-5-7-18/h3-7,12-15H,8-11,16H2,1-2H3,(H,22,23)
InChIKeyPPRXSLRHFNCBOF-UHFFFAOYSA-N
XLogP1.07
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433415
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109436368
N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962058
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434025
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109433117
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 109434935
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 109434417) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is PPRXSLRHFNCBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-22-21(27-10-11-28(20(30)16-27)19-13-24-26(2)15-19)23-9-8-17-12-25-29(14-17)18-6-4-3-5-7-18/h3-7,12-15H,8-11,16H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 406.49 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109434417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).