2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

C16H22BrN5 — CID 111875711

IUPAC2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCCCn1cccn1
InChIInChI=1S/C16H22BrN5/c1-2-18-16(19-9-3-11-22-12-4-10-21-22)20-13-14-5-7-15(17)8-6-14/h4-8,10,12H,2-3,9,11,13H2,1H3,(H2,18,19,20)
InChIKeyIBFIYZKBMVEXNJ-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.79
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111875711) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111875711
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCCCn1cccn1
InChIInChI=1S/C16H22BrN5/c1-2-18-16(19-9-3-11-22-12-4-10-21-22)20-13-14-5-7-15(17)8-6-14/h4-8,10,12H,2-3,9,11,13H2,1H3,(H2,18,19,20)
InChIKeyIBFIYZKBMVEXNJ-UHFFFAOYSA-N
XLogP2.79
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905985
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111875711) is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(Br)cc1)NCCCn1cccn1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is IBFIYZKBMVEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5/c1-2-18-16(19-9-3-11-22-12-4-10-21-22)20-13-14-5-7-15(17)8-6-14/h4-8,10,12H,2-3,9,11,13H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 364.29 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111875711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).