N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C18H24FIN6O — CID 109435454

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H23FN6O.HI/c1-13-8-14(4-5-16(13)19)9-21-18(20-2)24-6-7-25(17(26)12-24)15-10-22-23(3)11-15;/h4-5,8,10-11H,6-7,9,12H2,1-3H3,(H,20,21);1H
InChIKeyTZEAPJKMLCSXGD-UHFFFAOYSA-N
MW486.33 g/mol
LogP1.91
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435454) has the molecular formula C18H24FIN6O and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435454
Molecular FormulaC18H24FIN6O
Molecular Weight486.33 g/mol
Exact Mass486.10
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H23FN6O.HI/c1-13-8-14(4-5-16(13)19)9-21-18(20-2)24-6-7-25(17(26)12-24)15-10-22-23(3)11-15;/h4-5,8,10-11H,6-7,9,12H2,1-3H3,(H,20,21);1H
InChIKeyTZEAPJKMLCSXGD-UHFFFAOYSA-N
XLogP1.91
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 51.91
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

N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433758
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435371
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436159
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436423
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109435516
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N-ethyl-4-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109435096
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433282

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435454) is N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(F)c(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is TZEAPJKMLCSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O.HI/c1-13-8-14(4-5-16(13)19)9-21-18(20-2)24-6-7-25(17(26)12-24)15-10-22-23(3)11-15;/h4-5,8,10-11H,6-7,9,12H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).