2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H27N3O4 — CID 66695879

About 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695879) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 66695879
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3c(c2)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H27N3O4/c1-16-23(25(26(31)32)34-27(2,3)4)24(19-10-11-21-18(14-19)12-13-33-21)30-22(28-16)15-20(29-30)17-8-6-5-7-9-17/h5-11,14-15,25H,12-13H2,1-4H3,(H,31,32)
• InChIKey: VFUROEVYMCNCJX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695879) is 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3c(c2)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VFUROEVYMCNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-23(25(26(31)32)34-27(2,3)4)24(19-10-11-21-18(14-19)12-13-33-21)30-22(28-16)15-20(29-30)17-8-6-5-7-9-17/h5-11,14-15,25H,12-13H2,1-4H3,(H,31,32).

What are the key properties of 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 457.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2,3-dihydro-1-benzofuran-5-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).