2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H23F2N3O3 — CID 66695861

About 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695861) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 66695861
• Molecular Formula: C25H23F2N3O3
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)c(F)c2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H23F2N3O3/c1-14-21(23(24(31)32)33-25(2,3)4)22(16-10-11-17(26)18(27)12-16)30-20(28-14)13-19(29-30)15-8-6-5-7-9-15/h5-13,23H,1-4H3,(H,31,32)
• InChIKey: BQWCSCUMIMZXCN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695861) is 2-[7-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)c(F)c2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BQWCSCUMIMZXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-14-21(23(24(31)32)33-25(2,3)4)22(16-10-11-17(26)18(27)12-16)30-20(28-14)13-19(29-30)15-8-6-5-7-9-15/h5-13,23H,1-4H3,(H,31,32).

What are the key properties of 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 451.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,4-difluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).