ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate

C7H8Br2N2O3 — CID 139775567

IUPACethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C)C(=O)C1(Br)Br
InChIInChI=1S/C7H8Br2N2O3/c1-3-14-5(12)4-7(8,9)6(13)11(2)10-4/h3H2,1-2H3
InChIKeyXXWMBWGADOCESC-UHFFFAOYSA-N
MW327.96 g/mol
LogP0.86
Rot. Bonds2

About ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate

ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate (PubChem CID 139775567) has the molecular formula C7H8Br2N2O3 and a molecular weight of 327.96 g/mol. Its IUPAC name is ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate
PubChem CID139775567
Molecular FormulaC7H8Br2N2O3
Molecular Weight327.96 g/mol
Exact Mass325.89
IUPAC Nameethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C)C(=O)C1(Br)Br
InChIInChI=1S/C7H8Br2N2O3/c1-3-14-5(12)4-7(8,9)6(13)11(2)10-4/h3H2,1-2H3
InChIKeyXXWMBWGADOCESC-UHFFFAOYSA-N
XLogP0.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.96
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
CID 139775569
ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
CID 123601285
tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
CID 14201794
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 1-methyl-2',5-dioxospiro[6H-pyridazino[4,5-c]pyridazine-4,3'-oxane]-3-carboxylate
CID 15778198
ethyl (4S)-4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate
CID 86309043
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate?
The IUPAC name of ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate (CID 139775567) is ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate?
The canonical SMILES for ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate is CCOC(=O)C1=NN(C)C(=O)C1(Br)Br.
What is the InChIKey of ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate?
The InChIKey is XXWMBWGADOCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2N2O3/c1-3-14-5(12)4-7(8,9)6(13)11(2)10-4/h3H2,1-2H3.
What are the key properties of ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate?
ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate has a molecular weight of 327.96 g/mol, XLogP of 0.86, 2 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-methyl-5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 139775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).