3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole

C8H10Br2N2 — CID 114692453

IUPAC3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole
SMILESC=C(C)CCn1nc(Br)cc1Br
InChIInChI=1S/C8H10Br2N2/c1-6(2)3-4-12-8(10)5-7(9)11-12/h5H,1,3-4H2,2H3
InChIKeyDCFOXLBGOWWDNI-UHFFFAOYSA-N
MW293.99 g/mol
LogP3.37
Rot. Bonds3

About 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole

3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole (PubChem CID 114692453) has the molecular formula C8H10Br2N2 and a molecular weight of 293.99 g/mol. Its IUPAC name is 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole
PubChem CID114692453
Molecular FormulaC8H10Br2N2
Molecular Weight293.99 g/mol
Exact Mass291.92
IUPAC Name3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole
SMILESC=C(C)CCn1nc(Br)cc1Br
InChIInChI=1S/C8H10Br2N2/c1-6(2)3-4-12-8(10)5-7(9)11-12/h5H,1,3-4H2,2H3
InChIKeyDCFOXLBGOWWDNI-UHFFFAOYSA-N
XLogP3.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.99
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole (CID 114692453) is 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole is C=C(C)CCn1nc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole?
The InChIKey is DCFOXLBGOWWDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2/c1-6(2)3-4-12-8(10)5-7(9)11-12/h5H,1,3-4H2,2H3.
What are the key properties of 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole?
3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole has a molecular weight of 293.99 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(3-methylbut-3-enyl)pyrazole is sourced from PubChem (CID 114692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).