N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide

C11H9Br2N3O2 — CID 20788347

IUPACN-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
SMILESCC(=O)NC1=NN(c2ccccc2)C(=O)C1(Br)Br
InChIInChI=1S/C11H9Br2N3O2/c1-7(17)14-9-11(12,13)10(18)16(15-9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,17)
InChIKeyOLAAGPZUJGZERG-UHFFFAOYSA-N
MW375.02 g/mol
LogP1.97
Rot. Bonds1

About N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide

N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide (PubChem CID 20788347) has the molecular formula C11H9Br2N3O2 and a molecular weight of 375.02 g/mol. Its IUPAC name is N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
PubChem CID20788347
Molecular FormulaC11H9Br2N3O2
Molecular Weight375.02 g/mol
Exact Mass372.91
IUPAC NameN-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
SMILESCC(=O)NC1=NN(c2ccccc2)C(=O)C1(Br)Br
InChIInChI=1S/C11H9Br2N3O2/c1-7(17)14-9-11(12,13)10(18)16(15-9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,17)
InChIKeyOLAAGPZUJGZERG-UHFFFAOYSA-N
XLogP1.97
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
N-[(4R)-4-chloro-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 98157977
4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
CID 102048330
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 118538366
5-(dimethylamino)-4,4-dihydroxy-2-phenylpyrazol-3-one
CID 15413209
N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3-(benzenesulfonamido)benzamide
CID 18951891
N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine
CID 18951918
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
N-[4-anilino-5-oxo-1-phenyl-3-(4-propan-2-ylphenyl)pyrazol-4-yl]acetamide
CID 23375056
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide?
The IUPAC name of N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide (CID 20788347) is N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide is CC(=O)NC1=NN(c2ccccc2)C(=O)C1(Br)Br.
What is the InChIKey of N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide?
The InChIKey is OLAAGPZUJGZERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O2/c1-7(17)14-9-11(12,13)10(18)16(15-9)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,17).
What are the key properties of N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide?
N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide has a molecular weight of 375.02 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 20788347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).