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

C34H47N3O3 — CID 163264873

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

1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene (PubChem CID 163264873) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene.

Molecular Properties

• Compound Name: 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene
• PubChem CID: 163264873
• Molecular Formula: C34H47N3O3
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.36
• IUPAC Name: 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene
• SMILES: CCC.CCC(=O)CC.CCCC(=O)c1cc2nccc(-c3ccc(C)c(OC)c3)n2n1.Cc1ccc(C)cc1
• InChI: InChI=1S/C18H19N3O2.C8H10.C5H10O.C3H8/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;1-7-3-5-8(2)6-4-7;1-3-5(6)4-2;1-3-2/h6-11H,4-5H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3;3H2,1-2H3
• InChIKey: WYRRRVYUGWVFBN-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	8.79
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;pentan-3-one;propane;1,4-xylene?

The IUPAC name of 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene (CID 163264873) is 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene.

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

The canonical SMILES for 1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene is CCC.CCC(=O)CC.CCCC(=O)c1cc2nccc(-c3ccc(C)c(OC)c3)n2n1.Cc1ccc(C)cc1.

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

The InChIKey is WYRRRVYUGWVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C8H10.C5H10O.C3H8/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;1-7-3-5-8(2)6-4-7;1-3-5(6)4-2;1-3-2/h6-11H,4-5H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3;3H2,1-2H3.

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

1-[7-(3-methoxy-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;pentan-3-one;propane;1,4-xylene has a molecular weight of 545.77 g/mol, XLogP of 8.79, 7 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;pentan-3-one;propane;1,4-xylene is sourced from PubChem (CID 163264873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).