1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one

C26H27N3O2 — CID 163264409

About 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one

1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one (PubChem CID 163264409) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
• PubChem CID: 163264409
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)C(C)CCc4ccc(C)cc4)nn23)cc1C
• InChI: InChI=1S/C26H27N3O2/c1-17-5-8-20(9-6-17)10-7-18(2)26(30)22-16-25-27-14-13-23(29(25)28-22)21-11-12-24(31-4)19(3)15-21/h5-6,8-9,11-16,18H,7,10H2,1-4H3
• InChIKey: GUGYHLHKJUXVTA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?

The IUPAC name of 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one (CID 163264409) is 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one.

What is the SMILES notation for 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?

The canonical SMILES for 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one is COc1ccc(-c2ccnc3cc(C(=O)C(C)CCc4ccc(C)cc4)nn23)cc1C.

What is the InChIKey of 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?

The InChIKey is GUGYHLHKJUXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17-5-8-20(9-6-17)10-7-18(2)26(30)22-16-25-27-14-13-23(29(25)28-22)21-11-12-24(31-4)19(3)15-21/h5-6,8-9,11-16,18H,7,10H2,1-4H3.

What are the key properties of 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?

1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 163264409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).