3-bromo-5-but-3-enyl-1H-pyrazole

C7H9BrN2 — CID 57323717

IUPAC3-bromo-5-but-3-enyl-1H-pyrazole
SMILESC=CCCc1cc(Br)n[nH]1
InChIInChI=1S/C7H9BrN2/c1-2-3-4-6-5-7(8)10-9-6/h2,5H,1,3-4H2,(H,9,10)
InChIKeyXEILQBVPIQBSKR-UHFFFAOYSA-N
MW201.07 g/mol
LogP2.29
Rot. Bonds3

About 3-bromo-5-but-3-enyl-1H-pyrazole

3-bromo-5-but-3-enyl-1H-pyrazole (PubChem CID 57323717) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 3-bromo-5-but-3-enyl-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-but-3-enyl-1H-pyrazole
PubChem CID57323717
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name3-bromo-5-but-3-enyl-1H-pyrazole
SMILESC=CCCc1cc(Br)n[nH]1
InChIInChI=1S/C7H9BrN2/c1-2-3-4-6-5-7(8)10-9-6/h2,5H,1,3-4H2,(H,9,10)
InChIKeyXEILQBVPIQBSKR-UHFFFAOYSA-N
XLogP2.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromo-5-but-3-enyl-1H-pyrazole?
The IUPAC name of 3-bromo-5-but-3-enyl-1H-pyrazole (CID 57323717) is 3-bromo-5-but-3-enyl-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-but-3-enyl-1H-pyrazole?
The canonical SMILES for 3-bromo-5-but-3-enyl-1H-pyrazole is C=CCCc1cc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-but-3-enyl-1H-pyrazole?
The InChIKey is XEILQBVPIQBSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c1-2-3-4-6-5-7(8)10-9-6/h2,5H,1,3-4H2,(H,9,10).
What are the key properties of 3-bromo-5-but-3-enyl-1H-pyrazole?
3-bromo-5-but-3-enyl-1H-pyrazole has a molecular weight of 201.07 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-but-3-enyl-1H-pyrazole is sourced from PubChem (CID 57323717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).