5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H30ClN3O2 — CID 43858152

About 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858152) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858152
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CC(C)CCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)(C)C)cc1
• InChI: InChI=1S/C26H30ClN3O2/c1-16(2)14-15-32-20-12-8-18(9-13-20)24-21-22(17-6-10-19(27)11-7-17)28-29-23(21)25(31)30(24)26(3,4)5/h6-13,16,24H,14-15H2,1-5H3,(H,28,29)
• InChIKey: UWXUGGUBTUUHHV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858152) is 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)CCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)(C)C)cc1.

What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is UWXUGGUBTUUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-16(2)14-15-32-20-12-8-18(9-13-20)24-21-22(17-6-10-19(27)11-7-17)28-29-23(21)25(31)30(24)26(3,4)5/h6-13,16,24H,14-15H2,1-5H3,(H,28,29).

What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 452.00 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).