dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H21BrN2O7 — CID 169388319

IUPACdimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C23H21BrN2O7/c1-5-32-17-11-15(16(24)12-18(17)33-13(2)27)20-19(22(28)30-3)21(23(29)31-4)26(25-20)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyKBERZBMDZHLKPT-UHFFFAOYSA-N
MW517.33 g/mol
LogP4.20
Rot. Bonds7

About dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388319) has the molecular formula C23H21BrN2O7 and a molecular weight of 517.33 g/mol. Its IUPAC name is dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388319
Molecular FormulaC23H21BrN2O7
Molecular Weight517.33 g/mol
Exact Mass516.05
IUPAC Namedimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C23H21BrN2O7/c1-5-32-17-11-15(16(24)12-18(17)33-13(2)27)20-19(22(28)30-3)21(23(29)31-4)26(25-20)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyKBERZBMDZHLKPT-UHFFFAOYSA-N
XLogP4.20
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388319) is dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)=O.
What is the InChIKey of dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KBERZBMDZHLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O7/c1-5-32-17-11-15(16(24)12-18(17)33-13(2)27)20-19(22(28)30-3)21(23(29)31-4)26(25-20)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3.
What are the key properties of dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 517.33 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).