1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C13H18IN5 — CID 111064745

IUPAC1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccnn2C)cc1.I
InChIInChI=1S/C13H17N5.HI/c1-10-3-5-11(6-4-10)17-13(14)15-9-12-7-8-16-18(12)2;/h3-8H,9H2,1-2H3,(H3,14,15,17);1H
InChIKeyCXXHEMAQILAGRT-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.27
Rot. Bonds3

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

1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111064745) has the molecular formula C13H18IN5 and a molecular weight of 371.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111064745
Molecular FormulaC13H18IN5
Molecular Weight371.23 g/mol
Exact Mass371.06
IUPAC Name1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccnn2C)cc1.I
InChIInChI=1S/C13H17N5.HI/c1-10-3-5-11(6-4-10)17-13(14)15-9-12-7-8-16-18(12)2;/h3-8H,9H2,1-2H3,(H3,14,15,17);1H
InChIKeyCXXHEMAQILAGRT-UHFFFAOYSA-N
XLogP2.27
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.27
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-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023341
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 120913487
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
1-[(2S)-1-methoxypropan-2-yl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 129374903
1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111817983
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-(2,6-diethylphenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110050296
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111064745) is 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccnn2C)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CXXHEMAQILAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5.HI/c1-10-3-5-11(6-4-10)17-13(14)15-9-12-7-8-16-18(12)2;/h3-8H,9H2,1-2H3,(H3,14,15,17);1H.
What are the key properties of 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 371.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111064745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).