4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

C24H16BrN5O2 — CID 91245425

About 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (PubChem CID 91245425) has the molecular formula C24H16BrN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
• PubChem CID: 91245425
• Molecular Formula: C24H16BrN5O2
• Molecular Weight: 486.33 g/mol
• Exact Mass: 485.05
• IUPAC Name: 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
• SMILES: Cc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
• InChI: InChI=1S/C24H16BrN5O2/c1-14-21(25)22(15-4-6-16(7-5-15)24(31)32)29-23-19(13-28-30(14)23)17-8-9-20(27-12-17)18-3-2-10-26-11-18/h2-13H,1H3,(H,31,32)
• InChIKey: AZDDIUIMURHTRC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.33
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?

The IUPAC name of 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (CID 91245425) is 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

What is the SMILES notation for 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?

The canonical SMILES for 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is Cc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.

What is the InChIKey of 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?

The InChIKey is AZDDIUIMURHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O2/c1-14-21(25)22(15-4-6-16(7-5-15)24(31)32)29-23-19(13-28-30(14)23)17-8-9-20(27-12-17)18-3-2-10-26-11-18/h2-13H,1H3,(H,31,32).

What are the key properties of 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?

4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 486.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-7-methyl-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 91245425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).