4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole

C12H18Br2N2 — CID 102642271

IUPAC4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
SMILESC=CC(C)(CBr)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H18Br2N2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3
InChIKeyMTKLDZZYXFBJKQ-UHFFFAOYSA-N
MW350.10 g/mol
LogP4.10
Rot. Bonds5

About 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole (PubChem CID 102642271) has the molecular formula C12H18Br2N2 and a molecular weight of 350.10 g/mol. Its IUPAC name is 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
PubChem CID102642271
Molecular FormulaC12H18Br2N2
Molecular Weight350.10 g/mol
Exact Mass347.98
IUPAC Name4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
SMILESC=CC(C)(CBr)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H18Br2N2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3
InChIKeyMTKLDZZYXFBJKQ-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.10
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole (CID 102642271) is 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole is C=CC(C)(CBr)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole?
The InChIKey is MTKLDZZYXFBJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2/c1-5-12(4,8-13)7-10-11(14)9(3)15-16(10)6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole has a molecular weight of 350.10 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 102642271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).