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

C19H26IN7O — CID 111864539

IUPAC2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C19H25N7O.HI/c1-15-24-18(27-25-15)5-3-11-21-19(20-2)22-13-10-16-6-8-17(9-7-16)26-14-4-12-23-26;/h4,6-9,12,14H,3,5,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeySTUIULSQWRYUET-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.52
Rot. Bonds8

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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111864539) has the molecular formula C19H26IN7O and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111864539
Molecular FormulaC19H26IN7O
Molecular Weight495.37 g/mol
Exact Mass495.12
IUPAC Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C19H25N7O.HI/c1-15-24-18(27-25-15)5-3-11-21-19(20-2)22-13-10-16-6-8-17(9-7-16)26-14-4-12-23-26;/h4,6-9,12,14H,3,5,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeySTUIULSQWRYUET-UHFFFAOYSA-N
XLogP2.52
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.52
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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864636
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111527832
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111399258
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111864539) is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is STUIULSQWRYUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O.HI/c1-15-24-18(27-25-15)5-3-11-21-19(20-2)22-13-10-16-6-8-17(9-7-16)26-14-4-12-23-26;/h4,6-9,12,14H,3,5,10-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111864539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).