methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C28H26BrN3O3 — CID 144574392

About methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 144574392) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• PubChem CID: 144574392
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
• SMILES: C=CCC1CCOc2ccc(-c3c(CC(=O)OC)c(C)nc4cc(-c5cccc(Br)c5)nn34)cc21
• InChI: InChI=1S/C28H26BrN3O3/c1-4-6-18-11-12-35-25-10-9-20(14-23(18)25)28-22(15-27(33)34-3)17(2)30-26-16-24(31-32(26)28)19-7-5-8-21(29)13-19/h4-5,7-10,13-14,16,18H,1,6,11-12,15H2,2-3H3
• InChIKey: LNTNXWWPLKMPFE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The IUPAC name of methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 144574392) is methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

What is the SMILES notation for methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The canonical SMILES for methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is C=CCC1CCOc2ccc(-c3c(CC(=O)OC)c(C)nc4cc(-c5cccc(Br)c5)nn34)cc21.

What is the InChIKey of methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

The InChIKey is LNTNXWWPLKMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-4-6-18-11-12-35-25-10-9-20(14-23(18)25)28-22(15-27(33)34-3)17(2)30-26-16-24(31-32(26)28)19-7-5-8-21(29)13-19/h4-5,7-10,13-14,16,18H,1,6,11-12,15H2,2-3H3.

What are the key properties of methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?

methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 532.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 144574392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).