2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine

C13H16BrN3 — CID 116818567

IUPAC2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine
SMILESCCc1ccc(-n2cc(Br)c(CCN)n2)cc1
InChIInChI=1S/C13H16BrN3/c1-2-10-3-5-11(6-4-10)17-9-12(14)13(16-17)7-8-15/h3-6,9H,2,7-8,15H2,1H3
InChIKeyOFGQIYRVPTUHCD-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine

2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine (PubChem CID 116818567) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine
PubChem CID116818567
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine
SMILESCCc1ccc(-n2cc(Br)c(CCN)n2)cc1
InChIInChI=1S/C13H16BrN3/c1-2-10-3-5-11(6-4-10)17-9-12(14)13(16-17)7-8-15/h3-6,9H,2,7-8,15H2,1H3
InChIKeyOFGQIYRVPTUHCD-UHFFFAOYSA-N
XLogP2.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine?
The IUPAC name of 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine (CID 116818567) is 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine is CCc1ccc(-n2cc(Br)c(CCN)n2)cc1.
What is the InChIKey of 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine?
The InChIKey is OFGQIYRVPTUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-10-3-5-11(6-4-10)17-9-12(14)13(16-17)7-8-15/h3-6,9H,2,7-8,15H2,1H3.
What are the key properties of 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine?
2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine has a molecular weight of 294.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine is sourced from PubChem (CID 116818567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).