1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C28H31N3O — CID 58207087

About 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207087) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• PubChem CID: 58207087
• Molecular Formula: C28H31N3O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.25
• IUPAC Name: 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• SMILES: CC(C)(C)c1ccc(C(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)n3nccc3n2)cc1
• InChI: InChI=1S/C28H31N3O/c1-27(2,3)21-11-7-19(8-12-21)24-17-23(30-26-15-16-29-31(24)26)18-25(32)20-9-13-22(14-10-20)28(4,5)6/h7-17H,18H2,1-6H3
• InChIKey: ZAFCHMIDMZDPCC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207087) is 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)n3nccc3n2)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

The InChIKey is ZAFCHMIDMZDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-27(2,3)21-11-7-19(8-12-21)24-17-23(30-26-15-16-29-31(24)26)18-25(32)20-9-13-22(14-10-20)28(4,5)6/h7-17H,18H2,1-6H3.

What are the key properties of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?

1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 425.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).