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

C15H26IN7O — CID 111554446

IUPAC2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C15H25N7O.HI/c1-12(2)14-20-13(23-21-14)6-9-18-15(16-3)17-7-4-10-22-11-5-8-19-22;/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyWYEZSBIYNRACLT-UHFFFAOYSA-N
MW447.33 g/mol
LogP1.81
Rot. Bonds8

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

2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111554446) has the molecular formula C15H26IN7O and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111554446
Molecular FormulaC15H26IN7O
Molecular Weight447.33 g/mol
Exact Mass447.12
IUPAC Name2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C15H25N7O.HI/c1-12(2)14-20-13(23-21-14)6-9-18-15(16-3)17-7-4-10-22-11-5-8-19-22;/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyWYEZSBIYNRACLT-UHFFFAOYSA-N
XLogP1.81
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111554447
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554362
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554084
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903684
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554260

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111554446) is 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is WYEZSBIYNRACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O.HI/c1-12(2)14-20-13(23-21-14)6-9-18-15(16-3)17-7-4-10-22-11-5-8-19-22;/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 447.33 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111554446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).