4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H24FIN6 — CID 111074504

IUPAC4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1-n1cccn1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN6.HI/c22-18-6-8-19(9-7-18)26-12-14-27(15-13-26)21(23)24-16-17-4-1-2-5-20(17)28-11-3-10-25-28;/h1-11H,12-16H2,(H2,23,24);1H
InChIKeyNBRWOEUZPXFHEO-UHFFFAOYSA-N
MW506.37 g/mol
LogP3.27
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111074504) has the molecular formula C21H24FIN6 and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111074504
Molecular FormulaC21H24FIN6
Molecular Weight506.37 g/mol
Exact Mass506.11
IUPAC Name4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1-n1cccn1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN6.HI/c22-18-6-8-19(9-7-18)26-12-14-27(15-13-26)21(23)24-16-17-4-1-2-5-20(17)28-11-3-10-25-28;/h1-11H,12-16H2,(H2,23,24);1H
InChIKeyNBRWOEUZPXFHEO-UHFFFAOYSA-N
XLogP3.27
TPSA62.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 53.27
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-(4-fluorophenyl)-N'-[[1-(2-phenylethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide
CID 111911554
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431
N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111082266
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961
4-(4-fluorophenyl)-N'-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111038078
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111074504) is 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccccc1-n1cccn1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NBRWOEUZPXFHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6.HI/c22-18-6-8-19(9-7-18)26-12-14-27(15-13-26)21(23)24-16-17-4-1-2-5-20(17)28-11-3-10-25-28;/h1-11H,12-16H2,(H2,23,24);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111074504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).