1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C21H26IN5 — CID 111063303

IUPAC1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C21H25N5.HI/c1-3-16(2)18-7-9-19(10-8-18)25-21(22)23-15-17-5-11-20(12-6-17)26-14-4-13-24-26;/h4-14,16H,3,15H2,1-2H3,(H3,22,23,25);1H
InChIKeyMMKPVCMXFJMXTA-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.93
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111063303) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111063303
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C21H25N5.HI/c1-3-16(2)18-7-9-19(10-8-18)25-21(22)23-15-17-5-11-20(12-6-17)26-14-4-13-24-26;/h4-14,16H,3,15H2,1-2H3,(H3,22,23,25);1H
InChIKeyMMKPVCMXFJMXTA-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
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-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
1-propyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063312
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(imidazo[1,5-a]pyridin-6-ylmethyl)guanidine
CID 122098596
1-(2-methoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110916111
1-cyclopropyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110916114

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111063303) is 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2ccc(-n3cccn3)cc2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MMKPVCMXFJMXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-3-16(2)18-7-9-19(10-8-18)25-21(22)23-15-17-5-11-20(12-6-17)26-14-4-13-24-26;/h4-14,16H,3,15H2,1-2H3,(H3,22,23,25);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111063303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).