3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid

C13H11BrN2O3 — CID 79786650

IUPAC3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H11BrN2O3/c14-11(6-12(17)18)13(19)9-7-15-16(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyCLRJZOHVKHVACS-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.29
Rot. Bonds5

About 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid

3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid (PubChem CID 79786650) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
PubChem CID79786650
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H11BrN2O3/c14-11(6-12(17)18)13(19)9-7-15-16(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyCLRJZOHVKHVACS-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 80664984
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 114294313
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid (CID 79786650) is 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid is O=C(O)CC(Br)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The InChIKey is CLRJZOHVKHVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-11(6-12(17)18)13(19)9-7-15-16(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,17,18).
What are the key properties of 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid has a molecular weight of 323.15 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 79786650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).