2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H28IN7 — CID 111952594

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(C)c1C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C16H27N7.HI/c1-12(11-23-8-6-7-20-23)9-18-16(17-4)19-10-15-13(2)21-22(5)14(15)3;/h6-8,12H,9-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyVENZRAFWBITVNH-UHFFFAOYSA-N
MW445.35 g/mol
LogP1.85
Rot. Bonds6

About 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952594) has the molecular formula C16H28IN7 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952594
Molecular FormulaC16H28IN7
Molecular Weight445.35 g/mol
Exact Mass445.15
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(C)c1C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C16H27N7.HI/c1-12(11-23-8-6-7-20-23)9-18-16(17-4)19-10-15-13(2)21-22(5)14(15)3;/h6-8,12H,9-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyVENZRAFWBITVNH-UHFFFAOYSA-N
XLogP1.85
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109430732
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950610
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111780168
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111610974
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111780169
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119153664
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952594) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(C)nn(C)c1C)NCC(C)Cn1cccn1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VENZRAFWBITVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7.HI/c1-12(11-23-8-6-7-20-23)9-18-16(17-4)19-10-15-13(2)21-22(5)14(15)3;/h6-8,12H,9-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).