N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C12H18F2N6O — CID 109434389

IUPACN-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C12H18F2N6O/c1-15-12(16-6-10(13)14)19-3-4-20(11(21)8-19)9-5-17-18(2)7-9/h5,7,10H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyNEDOKOYQACCOTJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.09
Rot. Bonds3

About N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434389) has the molecular formula C12H18F2N6O and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434389
Molecular FormulaC12H18F2N6O
Molecular Weight300.31 g/mol
Exact Mass300.15
IUPAC NameN-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C12H18F2N6O/c1-15-12(16-6-10(13)14)19-3-4-20(11(21)8-19)9-5-17-18(2)7-9/h5,7,10H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyNEDOKOYQACCOTJ-UHFFFAOYSA-N
XLogP-0.09
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.09
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'}

Analyze N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
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-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436039
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433909
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432829
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
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-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433947

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434389) is N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is NEDOKOYQACCOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N6O/c1-15-12(16-6-10(13)14)19-3-4-20(11(21)8-19)9-5-17-18(2)7-9/h5,7,10H,3-4,6,8H2,1-2H3,(H,15,16).
What are the key properties of N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 300.31 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).