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

C28H33N3O3 — CID 163265029

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

1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene (PubChem CID 163265029) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene.

Molecular Properties

• Compound Name: 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene
• PubChem CID: 163265029
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene
• SMILES: CCCC(=O)c1cc2nccc(-c3ccc(C)c(OC)c3)n2n1.CCCOc1ccc(C)cc1
• InChI: InChI=1S/C18H19N3O2.C10H14O/c1-4-5-16(22)14-11-18-19-9-8-15(21(18)20-14)13-7-6-12(2)17(10-13)23-3;1-3-8-11-10-6-4-9(2)5-7-10/h6-11H,4-5H2,1-3H3;4-7H,3,8H2,1-2H3
• InChIKey: JVJVGTQJMRCDRT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene (CID 163265029) is 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene.

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

The canonical SMILES for 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene is CCCC(=O)c1cc2nccc(-c3ccc(C)c(OC)c3)n2n1.CCCOc1ccc(C)cc1.

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

The InChIKey is JVJVGTQJMRCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C10H14O/c1-4-5-16(22)14-11-18-19-9-8-15(21(18)20-14)13-7-6-12(2)17(10-13)23-3;1-3-8-11-10-6-4-9(2)5-7-10/h6-11H,4-5H2,1-3H3;4-7H,3,8H2,1-2H3.

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

1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene has a molecular weight of 459.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1-methyl-4-propoxybenzene is sourced from PubChem (CID 163265029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).