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

C26H27N5O4 — CID 58365462

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

3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365462) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-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-methoxyethoxy)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• PubChem CID: 58365462
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• SMILES: COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
• InChI: InChI=1S/C26H27N5O4/c1-26(2,3)23-20-21(28-29-23)25(32)31(17-9-7-16(8-10-17)19-11-13-35-30-19)22(20)18-6-5-12-27-24(18)34-15-14-33-4/h5-13,22H,14-15H2,1-4H3,(H,28,29)
• InChIKey: KVYQZIAMRWHCNO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 106.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-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)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365462) is 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-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)-3-pyridinyl]-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)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.

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

The InChIKey is KVYQZIAMRWHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-26(2,3)23-20-21(28-29-23)25(32)31(17-9-7-16(8-10-17)19-11-13-35-30-19)22(20)18-6-5-12-27-24(18)34-15-14-33-4/h5-13,22H,14-15H2,1-4H3,(H,28,29).

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

3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 473.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).