1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

C14H12BrClN2O2 — CID 102801790

IUPAC1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-8-11(7-18(2)17-8)14(20)6-13(19)10-4-3-9(15)5-12(10)16/h3-5,7H,6H2,1-2H3
InChIKeyVGGALZCGAFIFFV-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (PubChem CID 102801790) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
PubChem CID102801790
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-8-11(7-18(2)17-8)14(20)6-13(19)10-4-3-9(15)5-12(10)16/h3-5,7H,6H2,1-2H3
InChIKeyVGGALZCGAFIFFV-UHFFFAOYSA-N
XLogP3.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
CID 102801723
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
(4-bromo-2-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43805096
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102949397
N-(2,6-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474782
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
N-(2-chloro-4,6-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 110859405
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
2-(4-bromo-2-chlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804459

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (CID 102801790) is 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is Cc1nn(C)cc1C(=O)CC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is VGGALZCGAFIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-8-11(7-18(2)17-8)14(20)6-13(19)10-4-3-9(15)5-12(10)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 355.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 102801790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).