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

C23H27N7O2 — CID 109435087

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H27N7O2/c1-24-23(29-10-11-30(22(31)16-29)20-14-27-28(2)15-20)26-13-19-8-9-25-21(12-19)32-17-18-6-4-3-5-7-18/h3-9,12,14-15H,10-11,13,16-17H2,1-2H3,(H,24,26)
InChIKeyJBBDBJIVCIRKBB-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.82
Rot. Bonds6

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 109435087) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID109435087
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H27N7O2/c1-24-23(29-10-11-30(22(31)16-29)20-14-27-28(2)15-20)26-13-19-8-9-25-21(12-19)32-17-18-6-4-3-5-7-18/h3-9,12,14-15H,10-11,13,16-17H2,1-2H3,(H,24,26)
InChIKeyJBBDBJIVCIRKBB-UHFFFAOYSA-N
XLogP1.82
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.82
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-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N'-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434905
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435371
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433150
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433758
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433282
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 109435087) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is JBBDBJIVCIRKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-24-23(29-10-11-30(22(31)16-29)20-14-27-28(2)15-20)26-13-19-8-9-25-21(12-19)32-17-18-6-4-3-5-7-18/h3-9,12,14-15H,10-11,13,16-17H2,1-2H3,(H,24,26).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 433.52 g/mol, XLogP of 1.82, 6 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-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109435087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).