4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C17H24ClIN6 — CID 111186922

IUPAC4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C17H23ClN6.HI/c1-19-17(20-11-14-12-21-22(2)13-14)24-8-6-23(7-9-24)16-5-3-4-15(18)10-16;/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyDJFXXOOGLDHCLE-UHFFFAOYSA-N
MW474.78 g/mol
LogP2.59
Rot. Bonds3

About 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186922) has the molecular formula C17H24ClIN6 and a molecular weight of 474.78 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111186922
Molecular FormulaC17H24ClIN6
Molecular Weight474.78 g/mol
Exact Mass474.08
IUPAC Name4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C17H23ClN6.HI/c1-19-17(20-11-14-12-21-22(2)13-14)24-8-6-23(7-9-24)16-5-3-4-15(18)10-16;/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyDJFXXOOGLDHCLE-UHFFFAOYSA-N
XLogP2.59
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.78
LogP ≤ 52.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
4-(3-chlorophenyl)-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511825
4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186992
4-(3-chlorophenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
4-(3-chlorophenyl)-N'-methyl-N-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186842
4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186736
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111186513
4-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186600
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 111186647

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111186922) is 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(C)c1)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DJFXXOOGLDHCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6.HI/c1-19-17(20-11-14-12-21-22(2)13-14)24-8-6-23(7-9-24)16-5-3-4-15(18)10-16;/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).