1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane

C35H49N3O5 — CID 163264834

About 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane

1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane (PubChem CID 163264834) has the molecular formula C35H49N3O5 and a molecular weight of 591.79 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane.

Molecular Properties

• Compound Name: 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane
• PubChem CID: 163264834
• Molecular Formula: C35H49N3O5
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.37
• IUPAC Name: 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane
• SMILES: CCC(=O)c1cc2nccc(-c3ccc(OC)c(OC)c3)n2n1.CCCOCCC(C)C.CCCOc1ccc(C)cc1
• InChI: InChI=1S/C17H17N3O3.C10H14O.C8H18O/c1-4-14(21)12-10-17-18-8-7-13(20(17)19-12)11-5-6-15(22-2)16(9-11)23-3;1-3-8-11-10-6-4-9(2)5-7-10;1-4-6-9-7-5-8(2)3/h5-10H,4H2,1-3H3;4-7H,3,8H2,1-2H3;8H,4-7H2,1-3H3
• InChIKey: URMFXRXJSKQHPY-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane (CID 163264834) is 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane.

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

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

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

The InChIKey is URMFXRXJSKQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C10H14O.C8H18O/c1-4-14(21)12-10-17-18-8-7-13(20(17)19-12)11-5-6-15(22-2)16(9-11)23-3;1-3-8-11-10-6-4-9(2)5-7-10;1-4-6-9-7-5-8(2)3/h5-10H,4H2,1-3H3;4-7H,3,8H2,1-2H3;8H,4-7H2,1-3H3.

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

1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane has a molecular weight of 591.79 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-methyl-4-propoxybenzene;3-methyl-1-propoxybutane is sourced from PubChem (CID 163264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).