dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C24H24Br2N2O6 — CID 169389358

IUPACdimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1c(OCC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br
InChIInChI=1S/C24H24Br2N2O6/c1-5-12-34-22-16(33-6-2)13-15(18(25)19(22)26)20-17(23(29)31-3)21(24(30)32-4)28(27-20)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyLWCCNHHMIIKZGT-UHFFFAOYSA-N
MW596.27 g/mol
LogP5.82
Rot. Bonds9

About dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389358) has the molecular formula C24H24Br2N2O6 and a molecular weight of 596.27 g/mol. Its IUPAC name is dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389358
Molecular FormulaC24H24Br2N2O6
Molecular Weight596.27 g/mol
Exact Mass594.00
IUPAC Namedimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCOc1c(OCC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br
InChIInChI=1S/C24H24Br2N2O6/c1-5-12-34-22-16(33-6-2)13-15(18(25)19(22)26)20-17(23(29)31-3)21(24(30)32-4)28(27-20)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyLWCCNHHMIIKZGT-UHFFFAOYSA-N
XLogP5.82
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.27
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389355
dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388319
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389041
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389391
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389358) is dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCOc1c(OCC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br.
What is the InChIKey of dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is LWCCNHHMIIKZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N2O6/c1-5-12-34-22-16(33-6-2)13-15(18(25)19(22)26)20-17(23(29)31-3)21(24(30)32-4)28(27-20)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3.
What are the key properties of dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 596.27 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).