dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C29H26N2O8 — CID 169389076

IUPACdimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H26N2O8/c1-5-38-23-17-19(13-16-22(23)39-27(32)18-11-14-21(35-2)15-12-18)25-24(28(33)36-3)26(29(34)37-4)31(30-25)20-9-7-6-8-10-20/h6-17H,5H2,1-4H3
InChIKeyQVZFBGUUOMVTAR-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.74
Rot. Bonds9

About dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389076) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389076
Molecular FormulaC29H26N2O8
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Namedimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H26N2O8/c1-5-38-23-17-19(13-16-22(23)39-27(32)18-11-14-21(35-2)15-12-18)25-24(28(33)36-3)26(29(34)37-4)31(30-25)20-9-7-6-8-10-20/h6-17H,5H2,1-4H3
InChIKeyQVZFBGUUOMVTAR-UHFFFAOYSA-N
XLogP4.74
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389075
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389442
dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388941
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388295
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389076) is dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is QVZFBGUUOMVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O8/c1-5-38-23-17-19(13-16-22(23)39-27(32)18-11-14-21(35-2)15-12-18)25-24(28(33)36-3)26(29(34)37-4)31(30-25)20-9-7-6-8-10-20/h6-17H,5H2,1-4H3.
What are the key properties of dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 530.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).