N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide

C16H21F3N8O — CID 109432541

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cn(C)nc1C(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H21F3N8O/c1-20-15(21-6-11-8-25(3)23-14(11)16(17,18)19)26-4-5-27(13(28)10-26)12-7-22-24(2)9-12/h7-9H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyWOCITKCGTQCCJE-UHFFFAOYSA-N
MW398.39 g/mol
LogP0.60
Rot. Bonds3

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 109432541) has the molecular formula C16H21F3N8O and a molecular weight of 398.39 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide
PubChem CID109432541
Molecular FormulaC16H21F3N8O
Molecular Weight398.39 g/mol
Exact Mass398.18
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cn(C)nc1C(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H21F3N8O/c1-20-15(21-6-11-8-25(3)23-14(11)16(17,18)19)26-4-5-27(13(28)10-26)12-7-22-24(2)9-12/h7-9H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyWOCITKCGTQCCJE-UHFFFAOYSA-N
XLogP0.60
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.60
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-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436423
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
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-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 109432823
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
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)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435874
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433181
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
CID 109433315
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 109433249

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide (CID 109432541) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1cn(C)nc1C(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide?
The InChIKey is WOCITKCGTQCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N8O/c1-20-15(21-6-11-8-25(3)23-14(11)16(17,18)19)26-4-5-27(13(28)10-26)12-7-22-24(2)9-12/h7-9H,4-6,10H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 398.39 g/mol, XLogP of 0.60, 3 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)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).