1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C21H25FIN5 — CID 111513261

IUPAC1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccn(-c2ccc(F)cc2)n1)NCc1ccc(C)cc1.I
InChIInChI=1S/C21H24FN5.HI/c1-16-3-5-17(6-4-16)15-25-21(23-2)24-13-11-19-12-14-27(26-19)20-9-7-18(22)8-10-20;/h3-10,12,14H,11,13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyIGEVHJPNFUSGGG-UHFFFAOYSA-N
MW493.37 g/mol
LogP3.85
Rot. Bonds6

About 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111513261) has the molecular formula C21H25FIN5 and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111513261
Molecular FormulaC21H25FIN5
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccn(-c2ccc(F)cc2)n1)NCc1ccc(C)cc1.I
InChIInChI=1S/C21H24FN5.HI/c1-16-3-5-17(6-4-16)15-25-21(23-2)24-13-11-19-12-14-27(26-19)20-9-7-18(22)8-10-20;/h3-10,12,14H,11,13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyIGEVHJPNFUSGGG-UHFFFAOYSA-N
XLogP3.85
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.85
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-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494869
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 109428346
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111516473
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494551
1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111516677
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111513554
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1-benzyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111492647
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794118

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111513261) is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccn(-c2ccc(F)cc2)n1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IGEVHJPNFUSGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5.HI/c1-16-3-5-17(6-4-16)15-25-21(23-2)24-13-11-19-12-14-27(26-19)20-9-7-18(22)8-10-20;/h3-10,12,14H,11,13,15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 493.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).