2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one

C12H11BrN2O — CID 43144160

IUPAC2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCC(Br)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H11BrN2O/c1-9(13)12(16)10-7-14-15(8-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRMZJQOIQYJKWJE-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.84
Rot. Bonds3

About 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one

2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 43144160) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID43144160
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
SMILESCC(Br)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H11BrN2O/c1-9(13)12(16)10-7-14-15(8-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRMZJQOIQYJKWJE-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 79786650
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 80664984
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 54092453
N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 80665367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one (CID 43144160) is 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one is CC(Br)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is RMZJQOIQYJKWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-9(13)12(16)10-7-14-15(8-10)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one?
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 279.14 g/mol, XLogP of 2.84, 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-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 43144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).