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

C23H21BrN2O7 — CID 169389196

IUPACdimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc(Br)c1OC(C)=O
InChIInChI=1S/C23H21BrN2O7/c1-5-32-17-12-14(11-16(24)21(17)33-13(2)27)19-18(22(28)30-3)20(23(29)31-4)26(25-19)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3
InChIKeyDOZRNRFFEDRODW-UHFFFAOYSA-N
MW517.33 g/mol
LogP4.20
Rot. Bonds7

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

dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389196) has the molecular formula C23H21BrN2O7 and a molecular weight of 517.33 g/mol. Its IUPAC name is dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389196
Molecular FormulaC23H21BrN2O7
Molecular Weight517.33 g/mol
Exact Mass516.05
IUPAC Namedimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc(Br)c1OC(C)=O
InChIInChI=1S/C23H21BrN2O7/c1-5-32-17-12-14(11-16(24)21(17)33-13(2)27)19-18(22(28)30-3)20(23(29)31-4)26(25-19)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3
InChIKeyDOZRNRFFEDRODW-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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Related Compounds

dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388319
dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389075
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389076
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
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-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389442
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389196) is dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc(Br)c1OC(C)=O.
What is the InChIKey of dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is DOZRNRFFEDRODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O7/c1-5-32-17-12-14(11-16(24)21(17)33-13(2)27)19-18(22(28)30-3)20(23(29)31-4)26(25-19)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3.
What are the key properties of dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-acetyloxy-3-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-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).