ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

C26H23N3O5S — CID 15990917

IUPACethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C26H23N3O5S/c1-4-34-26(31)15-7-9-16(10-8-15)29-24(18-12-11-17(32-2)14-19(18)33-3)21-22(20-6-5-13-35-20)27-28-23(21)25(29)30/h5-14,24H,4H2,1-3H3,(H,27,28)
InChIKeyJGPZTZQLLCHNPC-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.08
Rot. Bonds7

About ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990917) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990917
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Nameethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C26H23N3O5S/c1-4-34-26(31)15-7-9-16(10-8-15)29-24(18-12-11-17(32-2)14-19(18)33-3)21-22(20-6-5-13-35-20)27-28-23(21)25(29)30/h5-14,24H,4H2,1-3H3,(H,27,28)
InChIKeyJGPZTZQLLCHNPC-UHFFFAOYSA-N
XLogP5.08
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990917) is ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(OC)cc2OC)cc1.
What is the InChIKey of ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is JGPZTZQLLCHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-4-34-26(31)15-7-9-16(10-8-15)29-24(18-12-11-17(32-2)14-19(18)33-3)21-22(20-6-5-13-35-20)27-28-23(21)25(29)30/h5-14,24H,4H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 489.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).