N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H27FIN7 — CID 111512749

IUPACN-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H26FN7.HI/c1-24-22(29-16-14-28(15-17-29)21-4-2-3-11-25-21)26-12-9-19-10-13-30(27-19)20-7-5-18(23)6-8-20;/h2-8,10-11,13H,9,12,14-17H2,1H3,(H,24,26);1H
InChIKeySULWNYPABZRTCI-UHFFFAOYSA-N
MW535.41 g/mol
LogP2.96
Rot. Bonds5

About N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111512749) has the molecular formula C22H27FIN7 and a molecular weight of 535.41 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111512749
Molecular FormulaC22H27FIN7
Molecular Weight535.41 g/mol
Exact Mass535.14
IUPAC NameN-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H26FN7.HI/c1-24-22(29-16-14-28(15-17-29)21-4-2-3-11-25-21)26-12-9-19-10-13-30(27-19)20-7-5-18(23)6-8-20;/h2-8,10-11,13H,9,12,14-17H2,1H3,(H,24,26);1H
InChIKeySULWNYPABZRTCI-UHFFFAOYSA-N
XLogP2.96
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513475
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219059
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221128
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220483
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111512749) is N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is SULWNYPABZRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7.HI/c1-24-22(29-16-14-28(15-17-29)21-4-2-3-11-25-21)26-12-9-19-10-13-30(27-19)20-7-5-18(23)6-8-20;/h2-8,10-11,13H,9,12,14-17H2,1H3,(H,24,26);1H.
What are the key properties of N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111512749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).