ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate

C12H9Br2ClN2O3 — CID 139775569

IUPACethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1(Br)Br
InChIInChI=1S/C12H9Br2ClN2O3/c1-2-20-10(18)9-12(13,14)11(19)17(16-9)8-5-3-7(15)4-6-8/h3-6H,2H2,1H3
InChIKeyIQAWDEBELAXBMP-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate

ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate (PubChem CID 139775569) has the molecular formula C12H9Br2ClN2O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
PubChem CID139775569
Molecular FormulaC12H9Br2ClN2O3
Molecular Weight424.48 g/mol
Exact Mass421.87
IUPAC Nameethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1(Br)Br
InChIInChI=1S/C12H9Br2ClN2O3/c1-2-20-10(18)9-12(13,14)11(19)17(16-9)8-5-3-7(15)4-6-8/h3-6H,2H2,1H3
InChIKeyIQAWDEBELAXBMP-UHFFFAOYSA-N
XLogP3.09
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate
CID 139775567
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
CID 98136874
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
ethyl (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54739891
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate?
The IUPAC name of ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate (CID 139775569) is ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate?
The canonical SMILES for ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1(Br)Br.
What is the InChIKey of ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate?
The InChIKey is IQAWDEBELAXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClN2O3/c1-2-20-10(18)9-12(13,14)11(19)17(16-9)8-5-3-7(15)4-6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate?
ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 139775569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).