N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine

C14H18BrN3 — CID 55038754

IUPACN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-7-5-6-8-13(12)18-11(3)14(15)10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyHEZKJOGWXHXNPO-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.36
Rot. Bonds4

About N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine

N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (PubChem CID 55038754) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
PubChem CID55038754
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-7-5-6-8-13(12)18-11(3)14(15)10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyHEZKJOGWXHXNPO-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (CID 55038754) is N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is CCNCc1ccccc1-n1nc(C)c(Br)c1C.
What is the InChIKey of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is HEZKJOGWXHXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-9-12-7-5-6-8-13(12)18-11(3)14(15)10(2)17-18/h5-8,16H,4,9H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 55038754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).