3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

C90H61Br4N23O8S — CID 158030503

About 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 158030503) has the molecular formula C90H61Br4N23O8S and a molecular weight of 1944.31 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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 158030503
• Molecular Formula: C90H61Br4N23O8S
• Molecular Weight: 1944.31 g/mol
• Exact Mass: 1939.15
• IUPAC Name: 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
• SMILES: Nc1c(Br)c(-c2ccc(C(=O)O)[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2ccc(C(=O)O)s2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cccc(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/C24H16BrN5O2.C22H16BrN7O2.C22H15BrN6O2.C22H14BrN5O2S/c25-20-21(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;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;23-18-19(16-8-9-17(27-16)22(30)31)28-21-14(11-26-29(21)20(18)24)13-6-7-15(25-10-13)12-4-2-1-3-5-12;23-18-19(16-8-9-17(31-16)22(29)30)27-21-14(11-26-28(21)20(18)24)13-6-7-15(25-10-13)12-4-2-1-3-5-12/h1-13H,26H2,(H,31,32);1-11H,12,24H2,(H,31,32);1-11,27H,24H2,(H,30,31);1-11H,24H2,(H,29,30)
• InChIKey: FHCWAFAFMAPWOH-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 459.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.31
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 158030503) is 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is Nc1c(Br)c(-c2ccc(C(=O)O)[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2ccc(C(=O)O)s2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(-c2cccc(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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?

The InChIKey is FHCWAFAFMAPWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O2.C22H16BrN7O2.C22H15BrN6O2.C22H14BrN5O2S/c25-20-21(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;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;23-18-19(16-8-9-17(27-16)22(30)31)28-21-14(11-26-29(21)20(18)24)13-6-7-15(25-10-13)12-4-2-1-3-5-12;23-18-19(16-8-9-17(31-16)22(29)30)27-21-14(11-26-28(21)20(18)24)13-6-7-15(25-10-13)12-4-2-1-3-5-12/h1-13H,26H2,(H,31,32);1-11H,12,24H2,(H,31,32);1-11,27H,24H2,(H,30,31);1-11H,24H2,(H,29,30).

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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?

3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic 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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 1944.31 g/mol, XLogP of 18.65, 17 rotatable bonds, 9 hydrogen bond donors, and 27 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;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]-1H-pyrrole-2-carboxylic acid;5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 158030503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).