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

C27H28N4O4 — CID 58365422

IUPAC3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)25-22-23(28-29-25)26(32)31(18-11-9-17(10-12-18)20-13-14-35-30-20)24(22)19-7-5-6-8-21(19)34-16-15-33-4/h5-14,24H,15-16H2,1-4H3,(H,28,29)
InChIKeySXDOFXNNQAYGLT-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.14
Rot. Bonds7

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

3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365422) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365422
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)25-22-23(28-29-25)26(32)31(18-11-9-17(10-12-18)20-13-14-35-30-20)24(22)19-7-5-6-8-21(19)34-16-15-33-4/h5-14,24H,15-16H2,1-4H3,(H,28,29)
InChIKeySXDOFXNNQAYGLT-UHFFFAOYSA-N
XLogP5.14
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-[2-(2-methoxyethoxy)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-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365422) is 3-tert-butyl-4-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COCCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SXDOFXNNQAYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,3)25-22-23(28-29-25)26(32)31(18-11-9-17(10-12-18)20-13-14-35-30-20)24(22)19-7-5-6-8-21(19)34-16-15-33-4/h5-14,24H,15-16H2,1-4H3,(H,28,29).
What are the key properties of 3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 472.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(2-methoxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).