1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C15H21FIN5 — CID 111395924

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1cccc(F)c1.I
InChIInChI=1S/C15H20FN5.HI/c1-2-17-15(19-11-14-7-9-20-21-14)18-8-6-12-4-3-5-13(16)10-12;/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyFKURFSQCXHKESR-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.46
Rot. Bonds6

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111395924) has the molecular formula C15H21FIN5 and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111395924
Molecular FormulaC15H21FIN5
Molecular Weight417.27 g/mol
Exact Mass417.08
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1cccc(F)c1.I
InChIInChI=1S/C15H20FN5.HI/c1-2-17-15(19-11-14-7-9-20-21-14)18-8-6-12-4-3-5-13(16)10-12;/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyFKURFSQCXHKESR-UHFFFAOYSA-N
XLogP2.46
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111245969
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192549
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111613412
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111395924) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is FKURFSQCXHKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5.HI/c1-2-17-15(19-11-14-7-9-20-21-14)18-8-6-12-4-3-5-13(16)10-12;/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 417.27 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111395924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).