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

C26H23N3O3S — CID 58365588

IUPAC2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N3O3S/c1-26(2,3)23-20-21(27-28-23)24(30)29(22(20)18-6-4-5-7-19(18)25(31)32)17-10-8-15(9-11-17)16-12-13-33-14-16/h4-14,22H,1-3H3,(H,27,28)(H,31,32)
InChIKeyISMCPEVLAKCDII-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.88
Rot. Bonds4

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

2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid (PubChem CID 58365588) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
PubChem CID58365588
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C26H23N3O3S/c1-26(2,3)23-20-21(27-28-23)24(30)29(22(20)18-6-4-5-7-19(18)25(31)32)17-10-8-15(9-11-17)16-12-13-33-14-16/h4-14,22H,1-3H3,(H,27,28)(H,31,32)
InChIKeyISMCPEVLAKCDII-UHFFFAOYSA-N
XLogP5.88
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid (CID 58365588) is 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid is CC(C)(C)c1[nH]nc2c1C(c1ccccc1C(=O)O)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
The InChIKey is ISMCPEVLAKCDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-26(2,3)23-20-21(27-28-23)24(30)29(22(20)18-6-4-5-7-19(18)25(31)32)17-10-8-15(9-11-17)16-12-13-33-14-16/h4-14,22H,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid?
2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid has a molecular weight of 457.56 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 58365588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).