1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C15H22IN5 — CID 111070545

IUPAC1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(C)Cn2cccn2)cc1.I
InChIInChI=1S/C15H21N5.HI/c1-12-4-6-14(7-5-12)19-15(16)17-10-13(2)11-20-9-3-8-18-20;/h3-9,13H,10-11H2,1-2H3,(H3,16,17,19);1H
InChIKeyLKSSNXIGFIQKSZ-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.87
Rot. Bonds5

About 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111070545) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111070545
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(C)Cn2cccn2)cc1.I
InChIInChI=1S/C15H21N5.HI/c1-12-4-6-14(7-5-12)19-15(16)17-10-13(2)11-20-9-3-8-18-20;/h3-9,13H,10-11H2,1-2H3,(H3,16,17,19);1H
InChIKeyLKSSNXIGFIQKSZ-UHFFFAOYSA-N
XLogP2.87
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.87
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

2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111070583
1-(3-ethylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070553
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
1-(4-methylphenyl)-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94116600
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111070596
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
1-(4-methylphenyl)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111817983
1-phenyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110912588
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523
N'-(2-methyl-3-pyrazol-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111070597

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111070545) is 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(C)Cn2cccn2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is LKSSNXIGFIQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-12-4-6-14(7-5-12)19-15(16)17-10-13(2)11-20-9-3-8-18-20;/h3-9,13H,10-11H2,1-2H3,(H3,16,17,19);1H.
What are the key properties of 1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.87, 5 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-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).