dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H20Br2N2O6 — CID 169389355

IUPACdimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESC=CCOc1c(OC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br
InChIInChI=1S/C23H20Br2N2O6/c1-5-11-33-21-15(30-2)12-14(17(24)18(21)25)19-16(22(28)31-3)20(23(29)32-4)27(26-19)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3
InChIKeyCMIYZYHPDRMZLH-UHFFFAOYSA-N
MW580.23 g/mol
LogP5.21
Rot. Bonds8

About dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389355) has the molecular formula C23H20Br2N2O6 and a molecular weight of 580.23 g/mol. Its IUPAC name is dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389355
Molecular FormulaC23H20Br2N2O6
Molecular Weight580.23 g/mol
Exact Mass577.97
IUPAC Namedimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESC=CCOc1c(OC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br
InChIInChI=1S/C23H20Br2N2O6/c1-5-11-33-21-15(30-2)12-14(17(24)18(21)25)19-16(22(28)31-3)20(23(29)32-4)27(26-19)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3
InChIKeyCMIYZYHPDRMZLH-UHFFFAOYSA-N
XLogP5.21
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.23
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388748
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389343
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388827
dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388319
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389355) is dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is C=CCOc1c(OC)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)c1Br.
What is the InChIKey of dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CMIYZYHPDRMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N2O6/c1-5-11-33-21-15(30-2)12-14(17(24)18(21)25)19-16(22(28)31-3)20(23(29)32-4)27(26-19)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3.
What are the key properties of dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 580.23 g/mol, XLogP of 5.21, 8 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-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).