4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide

C16H21FN6 — CID 111064796

IUPAC4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCn1nccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6/c1-21-15(6-7-20-21)12-19-16(18)23-10-8-22(9-11-23)14-4-2-13(17)3-5-14/h2-7H,8-12H2,1H3,(H2,18,19)
InChIKeyXXIGXEVKCABLID-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.20
Rot. Bonds3

About 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111064796) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111064796
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCn1nccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6/c1-21-15(6-7-20-21)12-19-16(18)23-10-8-22(9-11-23)14-4-2-13(17)3-5-14/h2-7H,8-12H2,1H3,(H2,18,19)
InChIKeyXXIGXEVKCABLID-UHFFFAOYSA-N
XLogP1.20
TPSA62.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.20
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

4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120524
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111074504
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961
N'-but-2-ynyl-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 75482749
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111064796) is 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide is Cn1nccc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is XXIGXEVKCABLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6/c1-21-15(6-7-20-21)12-19-16(18)23-10-8-22(9-11-23)14-4-2-13(17)3-5-14/h2-7H,8-12H2,1H3,(H2,18,19).
What are the key properties of 4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 316.38 g/mol, XLogP of 1.20, 3 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-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111064796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).