1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

C22H28IN5 — CID 111900584

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C)c1)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H27N5.HI/c1-16-9-8-10-19(13-16)14-24-22(23-4)25-15-21-17(2)26-27(18(21)3)20-11-6-5-7-12-20;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyQRTVOYVRMUZISI-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.28
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900584) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900584
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C)c1)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H27N5.HI/c1-16-9-8-10-19(13-16)14-24-22(23-4)25-15-21-17(2)26-27(18(21)3)20-11-6-5-7-12-20;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyQRTVOYVRMUZISI-UHFFFAOYSA-N
XLogP4.28
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.28
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-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111177128
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845504
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853489
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377629
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217550
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553874
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111563848

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900584) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C)c1)NCc1c(C)nn(-c2ccccc2)c1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QRTVOYVRMUZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-16-9-8-10-19(13-16)14-24-22(23-4)25-15-21-17(2)26-27(18(21)3)20-11-6-5-7-12-20;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).