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

C27H26N4O3 — CID 66695935

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

2-[7-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695935) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[7-(1H-indol-6-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-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 66695935
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-[7-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3cc[nH]c3c2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H26N4O3/c1-16-23(25(26(32)33)34-27(2,3)4)24(19-11-10-18-12-13-28-20(18)14-19)31-22(29-16)15-21(30-31)17-8-6-5-7-9-17/h5-15,25,28H,1-4H3,(H,32,33)
• InChIKey: IHRSQCLXECJESA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-indol-6-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-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695935) is 2-[7-(1H-indol-6-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-(1H-indol-6-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-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3cc[nH]c3c2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is IHRSQCLXECJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-16-23(25(26(32)33)34-27(2,3)4)24(19-11-10-18-12-13-28-20(18)14-19)31-22(29-16)15-21(30-31)17-8-6-5-7-9-17/h5-15,25,28H,1-4H3,(H,32,33).

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

2-[7-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1H-indol-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).