3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H26N4O4 — CID 58365447

About 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365447) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• PubChem CID: 58365447
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• SMILES: CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O
• InChI: InChI=1S/C26H26N4O4/c1-26(2,3)24-21-22(27-28-24)25(32)30(17-10-8-16(9-11-17)19-12-14-34-29-19)23(21)18-6-4-5-7-20(18)33-15-13-31/h4-12,14,23,31H,13,15H2,1-3H3,(H,27,28)
• InChIKey: KULIBONXHNHSRK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 104.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The IUPAC name of 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365447) is 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

What is the SMILES notation for 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The canonical SMILES for 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O.

What is the InChIKey of 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The InChIKey is KULIBONXHNHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,3)24-21-22(27-28-24)25(32)30(17-10-8-16(9-11-17)19-12-14-34-29-19)23(21)18-6-4-5-7-20(18)33-15-13-31/h4-12,14,23,31H,13,15H2,1-3H3,(H,27,28).

What are the key properties of 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 458.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).