1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H26IN5 — CID 111038147

IUPAC1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccccc2Cn2cccn2)c1.I
InChIInChI=1S/C21H25N5.HI/c1-16(2)17-9-5-10-20(13-17)25-21(22)23-14-18-7-3-4-8-19(18)15-26-12-6-11-24-26;/h3-13,16H,14-15H2,1-2H3,(H3,22,23,25);1H
InChIKeyIHYDFIJHSYXJLC-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.60
Rot. Bonds6

About 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111038147) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111038147
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccccc2Cn2cccn2)c1.I
InChIInChI=1S/C21H25N5.HI/c1-16(2)17-9-5-10-20(13-17)25-21(22)23-14-18-7-3-4-8-19(18)15-26-12-6-11-24-26;/h3-13,16H,14-15H2,1-2H3,(H3,22,23,25);1H
InChIKeyIHYDFIJHSYXJLC-UHFFFAOYSA-N
XLogP4.60
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.60
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-phenyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110893192
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
2-[(2-imidazol-1-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111074422
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111817145
1-propyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038103
2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110893190
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111813210
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111038147) is 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2ccccc2Cn2cccn2)c1.I.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IHYDFIJHSYXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-16(2)17-9-5-10-20(13-17)25-21(22)23-14-18-7-3-4-8-19(18)15-26-12-6-11-24-26;/h3-13,16H,14-15H2,1-2H3,(H3,22,23,25);1H.
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).