1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H25FIN5 — CID 111362002

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccccc1F.I
InChIInChI=1S/C17H24FN5.HI/c1-2-19-17(20-10-5-13-23-14-6-11-22-23)21-12-9-15-7-3-4-8-16(15)18;/h3-4,6-8,11,14H,2,5,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyYJZDPTBQKOULJY-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.83
Rot. Bonds8

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111362002) has the molecular formula C17H25FIN5 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111362002
Molecular FormulaC17H25FIN5
Molecular Weight445.32 g/mol
Exact Mass445.11
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccccc1F.I
InChIInChI=1S/C17H24FN5.HI/c1-2-19-17(20-10-5-13-23-14-6-11-22-23)21-12-9-15-7-3-4-8-16(15)18;/h3-4,6-8,11,14H,2,5,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyYJZDPTBQKOULJY-UHFFFAOYSA-N
XLogP2.83
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111361112
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903884
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111361973

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111362002) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is YJZDPTBQKOULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5.HI/c1-2-19-17(20-10-5-13-23-14-6-11-22-23)21-12-9-15-7-3-4-8-16(15)18;/h3-4,6-8,11,14H,2,5,9-10,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 445.32 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).