N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide

C23H33N7O — CID 109434947

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O/c1-24-23(29-12-13-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-8-4-5-9-20(19)16-28-10-6-3-7-11-28/h4-5,8-9,15,17H,3,6-7,10-14,16,18H2,1-2H3,(H,24,25)
InChIKeyQGEXOASBZVQZSI-UHFFFAOYSA-N
MW423.57 g/mol
LogP1.83
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 109434947) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID109434947
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O/c1-24-23(29-12-13-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-8-4-5-9-20(19)16-28-10-6-3-7-11-28/h4-5,8-9,15,17H,3,6-7,10-14,16,18H2,1-2H3,(H,24,25)
InChIKeyQGEXOASBZVQZSI-UHFFFAOYSA-N
XLogP1.83
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 109433249
N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433374
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434843
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433448
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433455
N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433976
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433415
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109433314
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435206
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 109434947) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccccc1CN1CCCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is QGEXOASBZVQZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-24-23(29-12-13-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-8-4-5-9-20(19)16-28-10-6-3-7-11-28/h4-5,8-9,15,17H,3,6-7,10-14,16,18H2,1-2H3,(H,24,25).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 423.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109434947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).