2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene

C31H40N4O4 — CID 163264738

About 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene

2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene (PubChem CID 163264738) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene.

Molecular Properties

• Compound Name: 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene
• PubChem CID: 163264738
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene
• SMILES: CCC(=O)C(C)N.CCCC(=O)c1cc2nccc(-c3ccc(OC)c(OC)c3)n2n1.Cc1ccc(C)cc1
• InChI: InChI=1S/C18H19N3O3.C8H10.C5H11NO/c1-4-5-15(22)13-11-18-19-9-8-14(21(18)20-13)12-6-7-16(23-2)17(10-12)24-3;1-7-3-5-8(2)6-4-7;1-3-5(7)4(2)6/h6-11H,4-5H2,1-3H3;3-6H,1-2H3;4H,3,6H2,1-2H3
• InChIKey: INBGESGSISUFCJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 108.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene?

The IUPAC name of 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene (CID 163264738) is 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene.

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

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

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

The InChIKey is INBGESGSISUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C8H10.C5H11NO/c1-4-5-15(22)13-11-18-19-9-8-14(21(18)20-13)12-6-7-16(23-2)17(10-12)24-3;1-7-3-5-8(2)6-4-7;1-3-5(7)4(2)6/h6-11H,4-5H2,1-3H3;3-6H,1-2H3;4H,3,6H2,1-2H3.

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

2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene has a molecular weight of 532.69 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene is sourced from PubChem (CID 163264738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).