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

C20H20N6O — CID 58207043

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

1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207043) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• PubChem CID: 58207043
• Molecular Formula: C20H20N6O
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.17
• IUPAC Name: 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
• SMILES: CC(C)(C)c1ccc(C(=O)Cc2cc(-n3cncn3)n3nccc3n2)cc1
• InChI: InChI=1S/C20H20N6O/c1-20(2,3)15-6-4-14(5-7-15)17(27)10-16-11-19(25-13-21-12-23-25)26-18(24-16)8-9-22-26/h4-9,11-13H,10H2,1-3H3
• InChIKey: LYQNTHDSAFNONW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 77.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207043) is 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

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

The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2cc(-n3cncn3)n3nccc3n2)cc1.

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

The InChIKey is LYQNTHDSAFNONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-20(2,3)15-6-4-14(5-7-15)17(27)10-16-11-19(25-13-21-12-23-25)26-18(24-16)8-9-22-26/h4-9,11-13H,10H2,1-3H3.

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

1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 360.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).