methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H27FIN5O2 — CID 111513475

IUPACmethyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H26FN5O2.HI/c1-22-20(25-12-8-15(9-13-25)19(27)28-2)23-11-7-17-10-14-26(24-17)18-5-3-16(21)4-6-18;/h3-6,10,14-15H,7-9,11-13H2,1-2H3,(H,22,23);1H
InChIKeyRZJSIOJBERSXHK-UHFFFAOYSA-N
MW515.37 g/mol
LogP2.63
Rot. Bonds5

About methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111513475) has the molecular formula C20H27FIN5O2 and a molecular weight of 515.37 g/mol. Its IUPAC name is methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111513475
Molecular FormulaC20H27FIN5O2
Molecular Weight515.37 g/mol
Exact Mass515.12
IUPAC Namemethyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C20H26FN5O2.HI/c1-22-20(25-12-8-15(9-13-25)19(27)28-2)23-11-7-17-10-14-26(24-17)18-5-3-16(21)4-6-18;/h3-6,10,14-15H,7-9,11-13H2,1-2H3,(H,22,23);1H
InChIKeyRZJSIOJBERSXHK-UHFFFAOYSA-N
XLogP2.63
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 52.63
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

methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512749
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
(2S)-2-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-pyrrolidin-1-ylacetamide
CID 97306222
methyl 1-[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252006
1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]piperidine-4-carboxamide
CID 119336460
methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494551
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255198

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111513475) is methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCCc1ccn(-c2ccc(F)cc2)n1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RZJSIOJBERSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2.HI/c1-22-20(25-12-8-15(9-13-25)19(27)28-2)23-11-7-17-10-14-26(24-17)18-5-3-16(21)4-6-18;/h3-6,10,14-15H,7-9,11-13H2,1-2H3,(H,22,23);1H.
What are the key properties of methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 515.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111513475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).