[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C40H48B2N8O6 — CID 159130742

About [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 159130742) has the molecular formula C40H48B2N8O6 and a molecular weight of 758.50 g/mol. Its IUPAC name is [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 159130742
• Molecular Formula: C40H48B2N8O6
• Molecular Weight: 758.50 g/mol
• Exact Mass: 758.39
• IUPAC Name: [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: Cc1cc(B(O)O)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1
• InChI: InChI=1S/C23H29BN4O3.C17H19BN4O3/c1-14-11-16(24-30-22(3,4)23(5,6)31-24)9-10-17(14)18-13-20-25-19(21(29)27(7)8)12-15(2)28(20)26-18;1-10-7-12(18(24)25)5-6-13(10)14-9-16-19-15(17(23)21(3)4)8-11(2)22(16)20-14/h9-13H,1-8H3;5-9,24-25H,1-4H3
• InChIKey: KGVYTHYVYHVGGH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 159.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 159130742) is [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is Cc1cc(B(O)O)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.

What is the InChIKey of [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is KGVYTHYVYHVGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN4O3.C17H19BN4O3/c1-14-11-16(24-30-22(3,4)23(5,6)31-24)9-10-17(14)18-13-20-25-19(21(29)27(7)8)12-15(2)28(20)26-18;1-10-7-12(18(24)25)5-6-13(10)14-9-16-19-15(17(23)21(3)4)8-11(2)22(16)20-14/h9-13H,1-8H3;5-9,24-25H,1-4H3.

What are the key properties of [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 758.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]boronic acid;N,N,7-trimethyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 159130742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).