2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one

C12H19BrN2O — CID 102807373

IUPAC2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one
SMILESCc1nn(C)cc1CC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-8-9(7-15(5)14-8)6-10(13)11(16)12(2,3)4/h7,10H,6H2,1-5H3
InChIKeyAIKYZDIREABZME-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.65
Rot. Bonds3

About 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one

2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one (PubChem CID 102807373) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one
PubChem CID102807373
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one
SMILESCc1nn(C)cc1CC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-8-9(7-15(5)14-8)6-10(13)11(16)12(2,3)4/h7,10H,6H2,1-5H3
InChIKeyAIKYZDIREABZME-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one (CID 102807373) is 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one is Cc1nn(C)cc1CC(Br)C(=O)C(C)(C)C.
What is the InChIKey of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one?
The InChIKey is AIKYZDIREABZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-8-9(7-15(5)14-8)6-10(13)11(16)12(2,3)4/h7,10H,6H2,1-5H3.
What are the key properties of 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one?
2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 102807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).