ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate

C28H24N2O4 — CID 162666872

IUPACethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C28H24N2O4/c1-2-34-28(33)22-9-13-24(14-10-22)30-25(12-4-21-7-17-27(32)18-8-21)19-23(29-30)11-3-20-5-15-26(31)16-6-20/h3-19,31-32H,2H2,1H3/b11-3+,12-4+
InChIKeySNUWALGCCFNZBV-HMMKTVFPSA-N
MW452.51 g/mol
LogP5.80
Rot. Bonds7

About ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate

ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate (PubChem CID 162666872) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate
PubChem CID162666872
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Nameethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C28H24N2O4/c1-2-34-28(33)22-9-13-24(14-10-22)30-25(12-4-21-7-17-27(32)18-8-21)19-23(29-30)11-3-20-5-15-26(31)16-6-20/h3-19,31-32H,2H2,1H3/b11-3+,12-4+
InChIKeySNUWALGCCFNZBV-HMMKTVFPSA-N
XLogP5.80
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate (CID 162666872) is ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The InChIKey is SNUWALGCCFNZBV-HMMKTVFPSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-2-34-28(33)22-9-13-24(14-10-22)30-25(12-4-21-7-17-27(32)18-8-21)19-23(29-30)11-3-20-5-15-26(31)16-6-20/h3-19,31-32H,2H2,1H3/b11-3+,12-4+.
What are the key properties of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate has a molecular weight of 452.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 162666872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).