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

C13H16BrN3 — CID 62128723

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccc(C(C)N)cc2)c(C)c1Br
InChIInChI=1S/C13H16BrN3/c1-8(15)11-4-6-12(7-5-11)17-10(3)13(14)9(2)16-17/h4-8H,15H2,1-3H3
InChIKeyLLTKAQUAVOAMGQ-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.27
Rot. Bonds2

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

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 62128723) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
PubChem CID62128723
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccc(C(C)N)cc2)c(C)c1Br
InChIInChI=1S/C13H16BrN3/c1-8(15)11-4-6-12(7-5-11)17-10(3)13(14)9(2)16-17/h4-8H,15H2,1-3H3
InChIKeyLLTKAQUAVOAMGQ-UHFFFAOYSA-N
XLogP3.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (CID 62128723) is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is Cc1nn(-c2ccc(C(C)N)cc2)c(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is LLTKAQUAVOAMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-8(15)11-4-6-12(7-5-11)17-10(3)13(14)9(2)16-17/h4-8H,15H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 294.20 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 62128723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).