3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol

C24H21FN4O2 — CID 91508618

About 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol

3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 91508618) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

• Compound Name: 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
• PubChem CID: 91508618
• Molecular Formula: C24H21FN4O2
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.16
• IUPAC Name: 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
• SMILES: CC(C)(C)c1n[nH]c2c(O)n(-c3ccc(-c4ccon4)cc3)c(-c3ccccc3F)c12
• InChI: InChI=1S/C24H21FN4O2/c1-24(2,3)22-19-20(26-27-22)23(30)29(21(19)16-6-4-5-7-17(16)25)15-10-8-14(9-11-15)18-12-13-31-28-18/h4-13,26,30H,1-3H3
• InChIKey: CCNIQJXIVXZMCW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?

The IUPAC name of 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 91508618) is 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.

What is the SMILES notation for 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?

The canonical SMILES for 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is CC(C)(C)c1n[nH]c2c(O)n(-c3ccc(-c4ccon4)cc3)c(-c3ccccc3F)c12.

What is the InChIKey of 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?

The InChIKey is CCNIQJXIVXZMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-24(2,3)22-19-20(26-27-22)23(30)29(21(19)16-6-4-5-7-17(16)25)15-10-8-14(9-11-15)18-12-13-31-28-18/h4-13,26,30H,1-3H3.

What are the key properties of 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?

3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 416.46 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-(2-fluorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 91508618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).