1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H25FIN5 — CID 111266184

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccccc1F.I
InChIInChI=1S/C21H24FN5.HI/c1-2-23-21(25-15-19-9-3-4-10-20(19)22)24-14-17-7-5-8-18(13-17)16-27-12-6-11-26-27;/h3-13H,2,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyCZSUPIJYNDBDEM-UHFFFAOYSA-N
MW493.37 g/mol
LogP3.94
Rot. Bonds7

About 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111266184) has the molecular formula C21H25FIN5 and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111266184
Molecular FormulaC21H25FIN5
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccccc1F.I
InChIInChI=1S/C21H24FN5.HI/c1-2-23-21(25-15-19-9-3-4-10-20(19)22)24-14-17-7-5-8-18(13-17)16-27-12-6-11-26-27;/h3-13H,2,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyCZSUPIJYNDBDEM-UHFFFAOYSA-N
XLogP3.94
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244832
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111850953
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111266184) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CZSUPIJYNDBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5.HI/c1-2-23-21(25-15-19-9-3-4-10-20(19)22)24-14-17-7-5-8-18(13-17)16-27-12-6-11-26-27;/h3-13H,2,14-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).