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

C26H23N3O4S — CID 15990923

IUPACethyl 4-[4-(4-ethoxyphenyl)-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(OCC)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-3-32-19-13-9-16(10-14-19)24-21-22(20-6-5-15-34-20)27-28-23(21)25(30)29(24)18-11-7-17(8-12-18)26(31)33-4-2/h5-15,24H,3-4H2,1-2H3,(H,27,28)
InChIKeyXJPSEKVZHWXAJM-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.46
Rot. Bonds7

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

ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990923) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990923
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Nameethyl 4-[4-(4-ethoxyphenyl)-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(OCC)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-3-32-19-13-9-16(10-14-19)24-21-22(20-6-5-15-34-20)27-28-23(21)25(30)29(24)18-11-7-17(8-12-18)26(31)33-4-2/h5-15,24H,3-4H2,1-2H3,(H,27,28)
InChIKeyXJPSEKVZHWXAJM-UHFFFAOYSA-N
XLogP5.46
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990923) is ethyl 4-[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-ethoxyphenyl)-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(OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is XJPSEKVZHWXAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-3-32-19-13-9-16(10-14-19)24-21-22(20-6-5-15-34-20)27-28-23(21)25(30)29(24)18-11-7-17(8-12-18)26(31)33-4-2/h5-15,24H,3-4H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 473.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).