4-bromo-1-pent-4-en-2-ylpyrazol-3-amine

C8H12BrN3 — CID 165480087

IUPAC4-bromo-1-pent-4-en-2-ylpyrazol-3-amine
SMILESC=CCC(C)n1cc(Br)c(N)n1
InChIInChI=1S/C8H12BrN3/c1-3-4-6(2)12-5-7(9)8(10)11-12/h3,5-6H,1,4H2,2H3,(H2,10,11)
InChIKeyVAEOSWRGXRJZDD-UHFFFAOYSA-N
MW230.11 g/mol
LogP2.36
Rot. Bonds3

About 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine

4-bromo-1-pent-4-en-2-ylpyrazol-3-amine (PubChem CID 165480087) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-pent-4-en-2-ylpyrazol-3-amine
PubChem CID165480087
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name4-bromo-1-pent-4-en-2-ylpyrazol-3-amine
SMILESC=CCC(C)n1cc(Br)c(N)n1
InChIInChI=1S/C8H12BrN3/c1-3-4-6(2)12-5-7(9)8(10)11-12/h3,5-6H,1,4H2,2H3,(H2,10,11)
InChIKeyVAEOSWRGXRJZDD-UHFFFAOYSA-N
XLogP2.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine?
The IUPAC name of 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine (CID 165480087) is 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine?
The canonical SMILES for 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine is C=CCC(C)n1cc(Br)c(N)n1.
What is the InChIKey of 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine?
The InChIKey is VAEOSWRGXRJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-3-4-6(2)12-5-7(9)8(10)11-12/h3,5-6H,1,4H2,2H3,(H2,10,11).
What are the key properties of 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine?
4-bromo-1-pent-4-en-2-ylpyrazol-3-amine has a molecular weight of 230.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-pent-4-en-2-ylpyrazol-3-amine is sourced from PubChem (CID 165480087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).