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'}

Analyze ethyl 4,4-dibromo-1-methyl-5-oxopyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).