4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C97H85BBrIN14O20 — CID 160610325

About 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 160610325) has the molecular formula C97H85BBrIN14O20 and a molecular weight of 1984.44 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 160610325
• Molecular Formula: C97H85BBrIN14O20
• Molecular Weight: 1984.44 g/mol
• Exact Mass: 1982.44
• IUPAC Name: 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1ccc(-c2ccn3ncc(-c4ccc(C#N)cc4)c3n2)cc1CO.COC(=O)c1ccc(-c2ccn3ncc(I)c3n2)cc1CO.COC(=O)c1ccc(-c2ccn3nccc3n2)cc1CO.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO.COC(=O)c1ccc(Br)cc1CO.N#Cc1ccc(-c2cnn3ccc(-c4ccc(C(=O)O)c(CO)c4)nc23)cc1
• InChI: InChI=1S/C22H16N4O3.C21H14N4O3.C15H21BO5.C15H12IN3O3.C15H13N3O3.C9H9BrO3/c1-29-22(28)18-7-6-16(10-17(18)13-27)20-8-9-26-21(25-20)19(12-24-26)15-4-2-14(11-23)3-5-15;22-10-13-1-3-14(4-2-13)18-11-23-25-8-7-19(24-20(18)25)15-5-6-17(21(27)28)16(9-15)12-26;1-14(2)15(3,4)21-16(20-14)11-6-7-12(13(18)19-5)10(8-11)9-17;1-22-15(21)11-3-2-9(6-10(11)8-20)13-4-5-19-14(18-13)12(16)7-17-19;1-21-15(20)12-3-2-10(8-11(12)9-19)13-5-7-18-14(17-13)4-6-16-18;1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-10,12,27H,13H2,1H3;1-9,11,26H,12H2,(H,27,28);6-8,17H,9H2,1-5H3;2-7,20H,8H2,1H3;2-8,19H,9H2,1H3;2-4,11H,5H2,1H3
• InChIKey: RFKXDIVGPQAEAA-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 476.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.44
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 160610325) is 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1ccc(-c2ccn3ncc(-c4ccc(C#N)cc4)c3n2)cc1CO.COC(=O)c1ccc(-c2ccn3ncc(I)c3n2)cc1CO.COC(=O)c1ccc(-c2ccn3nccc3n2)cc1CO.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO.COC(=O)c1ccc(Br)cc1CO.N#Cc1ccc(-c2cnn3ccc(-c4ccc(C(=O)O)c(CO)c4)nc23)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is RFKXDIVGPQAEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3.C21H14N4O3.C15H21BO5.C15H12IN3O3.C15H13N3O3.C9H9BrO3/c1-29-22(28)18-7-6-16(10-17(18)13-27)20-8-9-26-21(25-20)19(12-24-26)15-4-2-14(11-23)3-5-15;22-10-13-1-3-14(4-2-13)18-11-23-25-8-7-19(24-20(18)25)15-5-6-17(21(27)28)16(9-15)12-26;1-14(2)15(3,4)21-16(20-14)11-6-7-12(13(18)19-5)10(8-11)9-17;1-22-15(21)11-3-2-9(6-10(11)8-20)13-4-5-19-14(18-13)12(16)7-17-19;1-21-15(20)12-3-2-10(8-11(12)9-19)13-5-7-18-14(17-13)4-6-16-18;1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-10,12,27H,13H2,1H3;1-9,11,26H,12H2,(H,27,28);6-8,17H,9H2,1-5H3;2-7,20H,8H2,1H3;2-8,19H,9H2,1H3;2-4,11H,5H2,1H3.

What are the key properties of 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1984.44 g/mol, XLogP of 13.29, 19 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoic acid;methyl 4-bromo-2-(hydroxymethyl)benzoate;methyl 4-[3-(4-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-(hydroxymethyl)benzoate;methyl 2-(hydroxymethyl)-4-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)benzoate;methyl 2-(hydroxymethyl)-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzoate;methyl 2-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 160610325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).