dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H28N2O8 — CID 169389442

IUPACdimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC
InChIInChI=1S/C26H28N2O8/c1-6-34-20-15-17(13-14-19(20)36-16(3)24(29)35-7-2)22-21(25(30)32-4)23(26(31)33-5)28(27-22)18-11-9-8-10-12-18/h8-16H,6-7H2,1-5H3
InChIKeyRHYGPQJQMAYKDK-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.84
Rot. Bonds10

About dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389442) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389442
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Namedimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)C(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC
InChIInChI=1S/C26H28N2O8/c1-6-34-20-15-17(13-14-19(20)36-16(3)24(29)35-7-2)22-21(25(30)32-4)23(26(31)33-5)28(27-22)18-11-9-8-10-12-18/h8-16H,6-7H2,1-5H3
InChIKeyRHYGPQJQMAYKDK-UHFFFAOYSA-N
XLogP3.84
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389075
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389076
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761
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-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389041
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389442) is dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)C(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OCC.
What is the InChIKey of dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is RHYGPQJQMAYKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-6-34-20-15-17(13-14-19(20)36-16(3)24(29)35-7-2)22-21(25(30)32-4)23(26(31)33-5)28(27-22)18-11-9-8-10-12-18/h8-16H,6-7H2,1-5H3.
What are the key properties of dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 496.52 g/mol, XLogP of 3.84, 10 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-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).