3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C28H29N3O4 — CID 58365349

IUPAC3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H29N3O4/c1-28(2,3)26-23-24(29-30-26)27(32)31(19-13-11-18(12-14-19)21-10-7-15-34-21)25(23)20-8-5-6-9-22(20)35-17-16-33-4/h5-15,25H,16-17H2,1-4H3,(H,29,30)
InChIKeyIXJRQALXBCFYOA-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.74
Rot. Bonds7

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

3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365349) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365349
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H29N3O4/c1-28(2,3)26-23-24(29-30-26)27(32)31(19-13-11-18(12-14-19)21-10-7-15-34-21)25(23)20-8-5-6-9-22(20)35-17-16-33-4/h5-15,25H,16-17H2,1-4H3,(H,29,30)
InChIKeyIXJRQALXBCFYOA-UHFFFAOYSA-N
XLogP5.74
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365349) is 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IXJRQALXBCFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-28(2,3)26-23-24(29-30-26)27(32)31(19-13-11-18(12-14-19)21-10-7-15-34-21)25(23)20-8-5-6-9-22(20)35-17-16-33-4/h5-15,25H,16-17H2,1-4H3,(H,29,30).
What are the key properties of 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 471.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(furan-2-yl)phenyl]-4-[2-(2-methoxyethoxy)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).