1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C14H19FIN5 — CID 111875848

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1cccn1)NCc1cccc(F)c1.I
InChIInChI=1S/C14H18FN5.HI/c1-16-14(17-7-9-20-8-3-6-19-20)18-11-12-4-2-5-13(15)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,18);1H
InChIKeyZYUOTFQAEMSZQB-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.01
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111875848) has the molecular formula C14H19FIN5 and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111875848
Molecular FormulaC14H19FIN5
Molecular Weight403.24 g/mol
Exact Mass403.07
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1cccn1)NCc1cccc(F)c1.I
InChIInChI=1S/C14H18FN5.HI/c1-16-14(17-7-9-20-8-3-6-19-20)18-11-12-4-2-5-13(15)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,18);1H
InChIKeyZYUOTFQAEMSZQB-UHFFFAOYSA-N
XLogP2.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.01
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111846446
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111853679
1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904298
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111901423
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111875848) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCn1cccn1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is ZYUOTFQAEMSZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5.HI/c1-16-14(17-7-9-20-8-3-6-19-20)18-11-12-4-2-5-13(15)10-12;/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 403.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111875848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).