3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C28H27N3O3S — CID 58365332

IUPAC3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-17(32)15-34-22-8-6-5-7-21(22)25-23-24(29-30-26(23)28(2,3)4)27(33)31(25)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,25H,15H2,1-4H3,(H,29,30)
InChIKeyWAEOYJMEOQUVAN-UHFFFAOYSA-N
MW485.61 g/mol
LogP6.15
Rot. Bonds6

About 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365332) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365332
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-17(32)15-34-22-8-6-5-7-21(22)25-23-24(29-30-26(23)28(2,3)4)27(33)31(25)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,25H,15H2,1-4H3,(H,29,30)
InChIKeyWAEOYJMEOQUVAN-UHFFFAOYSA-N
XLogP6.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365332) is 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(=O)COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WAEOYJMEOQUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-17(32)15-34-22-8-6-5-7-21(22)25-23-24(29-30-26(23)28(2,3)4)27(33)31(25)20-11-9-18(10-12-20)19-13-14-35-16-19/h5-14,16,25H,15H2,1-4H3,(H,29,30).
What are the key properties of 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 485.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).