2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C17H26IN5 — CID 111039633

IUPAC2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C17H25N5.HI/c1-14(2)8-11-19-17(18)20-12-9-15-4-6-16(7-5-15)22-13-3-10-21-22;/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyDMUFZFMUNYNJGQ-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.98
Rot. Bonds7

About 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111039633) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111039633
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C17H25N5.HI/c1-14(2)8-11-19-17(18)20-12-9-15-4-6-16(7-5-15)22-13-3-10-21-22;/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyDMUFZFMUNYNJGQ-UHFFFAOYSA-N
XLogP2.98
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.98
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-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111039657
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-propyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063312
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111042087
1-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110916111
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
2-(3-methylbutyl)-1-(2-pyrazol-1-ylethyl)guanidine
CID 111074805

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111039633) is 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DMUFZFMUNYNJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-14(2)8-11-19-17(18)20-12-9-15-4-6-16(7-5-15)22-13-3-10-21-22;/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111039633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).