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

C16H21BrFN5 — CID 111904523

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H21BrFN5/c1-19-16(20-7-2-10-23-11-3-8-22-23)21-9-6-13-4-5-15(18)14(17)12-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyLTOISACOCAJDBO-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.58
Rot. Bonds7

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

1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904523) has the molecular formula C16H21BrFN5 and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904523
Molecular FormulaC16H21BrFN5
Molecular Weight382.28 g/mol
Exact Mass381.10
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H21BrFN5/c1-19-16(20-7-2-10-23-11-3-8-22-23)21-9-6-13-4-5-15(18)14(17)12-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,19,20,21)
InChIKeyLTOISACOCAJDBO-UHFFFAOYSA-N
XLogP2.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.58
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-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903684
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111566771
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111566770
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968707
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932828
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111853679
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904523) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is LTOISACOCAJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN5/c1-19-16(20-7-2-10-23-11-3-8-22-23)21-9-6-13-4-5-15(18)14(17)12-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 382.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).