N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

C15H19BrFN3O — CID 83233665

IUPACN-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFN3O/c1-4-7-18-9-12-10(2)19-20(3)15(12)21-11-5-6-14(17)13(16)8-11/h5-6,8,18H,4,7,9H2,1-3H3
InChIKeyWWTKJUPHQGEFDD-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.92
Rot. Bonds6

About N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 83233665) has the molecular formula C15H19BrFN3O and a molecular weight of 356.24 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID83233665
Molecular FormulaC15H19BrFN3O
Molecular Weight356.24 g/mol
Exact Mass355.07
IUPAC NameN-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFN3O/c1-4-7-18-9-12-10(2)19-20(3)15(12)21-11-5-6-14(17)13(16)8-11/h5-6,8,18H,4,7,9H2,1-3H3
InChIKeyWWTKJUPHQGEFDD-UHFFFAOYSA-N
XLogP3.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43282981
1-[5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65201509
N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63216713
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762
N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 83232859
N-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63072327
N-[[5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43282341
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43479834
N-[[5-(2-fluoro-5-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 64855617
N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 83234738
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]ethanamine
CID 43283185
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114674233

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 83233665) is N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Oc1ccc(F)c(Br)c1.
What is the InChIKey of N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is WWTKJUPHQGEFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O/c1-4-7-18-9-12-10(2)19-20(3)15(12)21-11-5-6-14(17)13(16)8-11/h5-6,8,18H,4,7,9H2,1-3H3.
What are the key properties of N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 356.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 83233665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).