3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine

C11H20BrN3 — CID 62447877

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H20BrN3/c1-5-13-7-6-8(2)15-10(4)11(12)9(3)14-15/h8,13H,5-7H2,1-4H3
InChIKeyGAUAKWCPQZDJBC-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.82
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine (PubChem CID 62447877) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine
PubChem CID62447877
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)n1nc(C)c(Br)c1C
InChIInChI=1S/C11H20BrN3/c1-5-13-7-6-8(2)15-10(4)11(12)9(3)14-15/h8,13H,5-7H2,1-4H3
InChIKeyGAUAKWCPQZDJBC-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine (CID 62447877) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine is CCNCCC(C)n1nc(C)c(Br)c1C.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine?
The InChIKey is GAUAKWCPQZDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-5-13-7-6-8(2)15-10(4)11(12)9(3)14-15/h8,13H,5-7H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine has a molecular weight of 274.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 62447877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).