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

C21H28N6O — CID 109433853

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2ccccc2)CCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H28N6O/c1-22-20(23-16-21(9-6-10-21)17-7-4-3-5-8-17)26-11-12-27(19(28)15-26)18-13-24-25(2)14-18/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,22,23)
InChIKeyGUGKNVJQIYKWDA-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.77
Rot. Bonds4

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

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide (PubChem CID 109433853) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
PubChem CID109433853
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2ccccc2)CCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H28N6O/c1-22-20(23-16-21(9-6-10-21)17-7-4-3-5-8-17)26-11-12-27(19(28)15-26)18-13-24-25(2)14-18/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,22,23)
InChIKeyGUGKNVJQIYKWDA-UHFFFAOYSA-N
XLogP1.77
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432621
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434369
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434368
N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434355
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide
CID 109435943
N,N-dimethyl-1-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 109433190
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-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
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-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide (CID 109433853) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(c2ccccc2)CCC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide?
The InChIKey is GUGKNVJQIYKWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-22-20(23-16-21(9-6-10-21)17-7-4-3-5-8-17)26-11-12-27(19(28)15-26)18-13-24-25(2)14-18/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide has a molecular weight of 380.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109433853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).