3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C29H35BN4O3 — CID 145042864

About 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 145042864) has the molecular formula C29H35BN4O3 and a molecular weight of 498.44 g/mol. Its IUPAC name is 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 145042864
• Molecular Formula: C29H35BN4O3
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.28
• IUPAC Name: 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Cn1cc(-c2ccc(Cc3nn(C4CCCCO4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc34)cc2)cn1
• InChI: InChI=1S/C29H35BN4O3/c1-28(2)29(3,4)37-30(36-28)23-13-14-26-24(17-23)25(32-34(26)27-8-6-7-15-35-27)16-20-9-11-21(12-10-20)22-18-31-33(5)19-22/h9-14,17-19,27H,6-8,15-16H2,1-5H3
• InChIKey: RYACLKOFSBNNFG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 63.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 145042864) is 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc(-c2ccc(Cc3nn(C4CCCCO4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc34)cc2)cn1.

What is the InChIKey of 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is RYACLKOFSBNNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BN4O3/c1-28(2)29(3,4)37-30(36-28)23-13-14-26-24(17-23)25(32-34(26)27-8-6-7-15-35-27)16-20-9-11-21(12-10-20)22-18-31-33(5)19-22/h9-14,17-19,27H,6-8,15-16H2,1-5H3.

What are the key properties of 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 498.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 145042864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).