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

C20H24IN5 — CID 110028989

IUPAC1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)c1.I
InChIInChI=1S/C20H23N5.HI/c1-14-9-15(2)11-18(10-14)23-20(21)22-12-17-13-25(3)24-19(17)16-7-5-4-6-8-16;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyMZUDADGBIMNRKU-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.25
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110028989) has the molecular formula C20H24IN5 and a molecular weight of 461.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110028989
Molecular FormulaC20H24IN5
Molecular Weight461.35 g/mol
Exact Mass461.11
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)c1.I
InChIInChI=1S/C20H23N5.HI/c1-14-9-15(2)11-18(10-14)23-20(21)22-12-17-13-25(3)24-19(17)16-7-5-4-6-8-16;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyMZUDADGBIMNRKU-UHFFFAOYSA-N
XLogP4.25
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.25
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-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028939
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028940
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110029033
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
1-(3,5-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119121548
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 109394458
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 110028989) is 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2cn(C)nc2-c2ccccc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MZUDADGBIMNRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.HI/c1-14-9-15(2)11-18(10-14)23-20(21)22-12-17-13-25(3)24-19(17)16-7-5-4-6-8-16;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110028989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).