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

C20H28N6O2 — CID 109433829

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-15(2)28-18-7-5-16(6-8-18)11-22-20(21-3)25-9-10-26(19(27)14-25)17-12-23-24(4)13-17/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22)
InChIKeyAPNXLXDPZKCUSS-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.63
Rot. Bonds5

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109433829) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109433829
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-15(2)28-18-7-5-16(6-8-18)11-22-20(21-3)25-9-10-26(19(27)14-25)17-12-23-24(4)13-17/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22)
InChIKeyAPNXLXDPZKCUSS-UHFFFAOYSA-N
XLogP1.63
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.63
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-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433282
N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109435096
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
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)-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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434007
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433455
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide (CID 109433829) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(OC(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is APNXLXDPZKCUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-15(2)28-18-7-5-16(6-8-18)11-22-20(21-3)25-9-10-26(19(27)14-25)17-12-23-24(4)13-17/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 1.63, 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-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109433829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).