3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid

C93H63Br4N23O9 — CID 158341954

About 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid

3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 158341954) has the molecular formula C93H63Br4N23O9 and a molecular weight of 1966.29 g/mol. Its IUPAC name is 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 158341954
• Molecular Formula: C93H63Br4N23O9
• Molecular Weight: 1966.29 g/mol
• Exact Mass: 1961.19
• IUPAC Name: 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: Nc1c(Br)c(-c2ccc(C(=O)O)cc2O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cccc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cncc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cnn(CC(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C24H16BrN5O3.C24H16BrN5O2.C23H15BrN6O2.C22H16BrN7O2/c25-20-21(16-8-6-14(24(32)33)10-19(16)31)29-23-17(12-28-30(23)22(20)26)15-7-9-18(27-11-15)13-4-2-1-3-5-13;25-20-21(15-7-4-8-16(11-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-9-10-19(27-12-17)14-5-2-1-3-6-14;24-19-20(15-8-16(23(31)32)10-26-9-15)29-22-17(12-28-30(22)21(19)25)14-6-7-18(27-11-14)13-4-2-1-3-5-13;23-19-20(15-9-26-29(11-15)12-18(31)32)28-22-16(10-27-30(22)21(19)24)14-6-7-17(25-8-14)13-4-2-1-3-5-13/h1-12,31H,26H2,(H,32,33);1-13H,26H2,(H,31,32);1-12H,25H2,(H,31,32);1-11H,12,24H2,(H,31,32)
• InChIKey: GRGSDAFMESGIRR-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 476.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.29
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 158341954) is 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid is Nc1c(Br)c(-c2ccc(C(=O)O)cc2O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cccc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cncc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cnn(CC(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is GRGSDAFMESGIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O3.C24H16BrN5O2.C23H15BrN6O2.C22H16BrN7O2/c25-20-21(16-8-6-14(24(32)33)10-19(16)31)29-23-17(12-28-30(23)22(20)26)15-7-9-18(27-11-15)13-4-2-1-3-5-13;25-20-21(15-7-4-8-16(11-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-9-10-19(27-12-17)14-5-2-1-3-6-14;24-19-20(15-8-16(23(31)32)10-26-9-15)29-22-17(12-28-30(22)21(19)25)14-6-7-18(27-11-14)13-4-2-1-3-5-13;23-19-20(15-9-26-29(11-15)12-18(31)32)28-22-16(10-27-30(22)21(19)24)14-6-7-17(25-8-14)13-4-2-1-3-5-13/h1-12,31H,26H2,(H,32,33);1-13H,26H2,(H,31,32);1-12H,25H2,(H,31,32);1-11H,12,24H2,(H,31,32).

What are the key properties of 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid?

3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 1966.29 g/mol, XLogP of 18.36, 17 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-hydroxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrazol-1-yl]acetic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).