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

C26H23N3O3S — CID 58365425

IUPAC2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1CC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N3O3S/c1-15(2)23-22-24(28-27-23)26(32)29(19-9-7-16(8-10-19)18-11-12-33-14-18)25(22)20-6-4-3-5-17(20)13-21(30)31/h3-12,14-15,25H,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyXVJYEHITWWUQQF-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.64
Rot. Bonds6

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

2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid (PubChem CID 58365425) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid
PubChem CID58365425
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1CC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N3O3S/c1-15(2)23-22-24(28-27-23)26(32)29(19-9-7-16(8-10-19)18-11-12-33-14-18)25(22)20-6-4-3-5-17(20)13-21(30)31/h3-12,14-15,25H,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyXVJYEHITWWUQQF-UHFFFAOYSA-N
XLogP5.64
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid (CID 58365425) is 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid is CC(C)c1[nH]nc2c1C(c1ccccc1CC(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid?
The InChIKey is XVJYEHITWWUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-15(2)23-22-24(28-27-23)26(32)29(19-9-7-16(8-10-19)18-11-12-33-14-18)25(22)20-6-4-3-5-17(20)13-21(30)31/h3-12,14-15,25H,13H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid?
2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid has a molecular weight of 457.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 58365425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).