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

C25H21N3O5S — CID 15990921

IUPACethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-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(O)c(OC)c2)cc1
InChIInChI=1S/C25H21N3O5S/c1-3-33-25(31)14-6-9-16(10-7-14)28-23(15-8-11-17(29)18(13-15)32-2)20-21(19-5-4-12-34-19)26-27-22(20)24(28)30/h4-13,23,29H,3H2,1-2H3,(H,26,27)
InChIKeyUGNPGLJGCKPZTB-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.78
Rot. Bonds6

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

ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990921) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990921
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Nameethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-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(O)c(OC)c2)cc1
InChIInChI=1S/C25H21N3O5S/c1-3-33-25(31)14-6-9-16(10-7-14)28-23(15-8-11-17(29)18(13-15)32-2)20-21(19-5-4-12-34-19)26-27-22(20)24(28)30/h4-13,23,29H,3H2,1-2H3,(H,26,27)
InChIKeyUGNPGLJGCKPZTB-UHFFFAOYSA-N
XLogP4.78
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990921) is ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-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(O)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is UGNPGLJGCKPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-3-33-25(31)14-6-9-16(10-7-14)28-23(15-8-11-17(29)18(13-15)32-2)20-21(19-5-4-12-34-19)26-27-22(20)24(28)30/h4-13,23,29H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 475.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).