4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide

C16H21FN6 — CID 111165836

IUPAC4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccn[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6/c1-18-16(19-12-14-6-7-20-21-14)23-10-8-22(9-11-23)15-4-2-13(17)3-5-15/h2-7H,8-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyYQQRMJCFRHXYGN-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.45
Rot. Bonds3

About 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111165836) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
PubChem CID111165836
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccn[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6/c1-18-16(19-12-14-6-7-20-21-14)23-10-8-22(9-11-23)15-4-2-13(17)3-5-15/h2-7H,8-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyYQQRMJCFRHXYGN-UHFFFAOYSA-N
XLogP1.45
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111165687
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 119130311
N',3,3-trimethyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111738709
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111164936
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 119159491
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide (CID 111165836) is 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide is C/N=C(\NCc1ccn[nH]1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is YQQRMJCFRHXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6/c1-18-16(19-12-14-6-7-20-21-14)23-10-8-22(9-11-23)15-4-2-13(17)3-5-15/h2-7H,8-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 316.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111165836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).