4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one

C11H10BrClN2O — CID 118538462

IUPAC4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1(Br)c1ccc(Cl)cc1
InChIInChI=1S/C11H10BrClN2O/c1-7-11(12,10(16)15(2)14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyRZUZVQDHKRAUBL-UHFFFAOYSA-N
MW301.57 g/mol
LogP2.78
Rot. Bonds1

About 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one

4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one (PubChem CID 118538462) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one
PubChem CID118538462
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one
SMILESCC1=NN(C)C(=O)C1(Br)c1ccc(Cl)cc1
InChIInChI=1S/C11H10BrClN2O/c1-7-11(12,10(16)15(2)14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyRZUZVQDHKRAUBL-UHFFFAOYSA-N
XLogP2.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
CID 118538397
5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 23335330
4-(hydroxyamino)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
CID 139775569
(5R)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2092267
5-(4-chlorophenyl)-3-[3-(3,5-dimethylphenoxy)propyl]-5-ethylimidazolidine-2,4-dione
CID 18272138
5-(4-chlorophenyl)-5-methyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 4671924
2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione
CID 68579255
2,4,5-trichloro-2-(4-chlorophenyl)imidazole
CID 21491497
(5R)-3-[2-(4-bromophenoxy)ethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2093930
(5S)-5-(4-chlorophenyl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2577203

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one (CID 118538462) is 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one is CC1=NN(C)C(=O)C1(Br)c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one?
The InChIKey is RZUZVQDHKRAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-7-11(12,10(16)15(2)14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one?
4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one has a molecular weight of 301.57 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 118538462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).