2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid

C25H21N3O3S — CID 58365314

IUPAC2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H21N3O3S/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25(30)31)17-9-7-15(8-10-17)16-11-12-32-13-16/h3-14,23H,1-2H3,(H,26,27)(H,30,31)
InChIKeyYRJSKMMHUPVTKA-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.71
Rot. Bonds5

About 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid

2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid (PubChem CID 58365314) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
PubChem CID58365314
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H21N3O3S/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25(30)31)17-9-7-15(8-10-17)16-11-12-32-13-16/h3-14,23H,1-2H3,(H,26,27)(H,30,31)
InChIKeyYRJSKMMHUPVTKA-UHFFFAOYSA-N
XLogP5.71
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid (CID 58365314) is 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid is CC(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The InChIKey is YRJSKMMHUPVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25(30)31)17-9-7-15(8-10-17)16-11-12-32-13-16/h3-14,23H,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid has a molecular weight of 443.53 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 58365314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).