1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline

C30H29BN2O2 — CID 140939982

About 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline

1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 140939982) has the molecular formula C30H29BN2O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
• PubChem CID: 140939982
• Molecular Formula: C30H29BN2O2
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.23
• IUPAC Name: 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
• SMILES: Cc1c(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nn2c(-c3ccccc3)cc3ccccc3c12
• InChI: InChI=1S/C30H29BN2O2/c1-20-27(23-15-11-16-24(18-23)31-34-29(2,3)30(4,5)35-31)32-33-26(21-12-7-6-8-13-21)19-22-14-9-10-17-25(22)28(20)33/h6-19H,1-5H3
• InChIKey: NISLLBCFNQXBOX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 35.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?

The IUPAC name of 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline (CID 140939982) is 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline is Cc1c(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nn2c(-c3ccccc3)cc3ccccc3c12.

What is the InChIKey of 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?

The InChIKey is NISLLBCFNQXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BN2O2/c1-20-27(23-15-11-16-24(18-23)31-34-29(2,3)30(4,5)35-31)32-33-26(21-12-7-6-8-13-21)19-22-14-9-10-17-25(22)28(20)33/h6-19H,1-5H3.

What are the key properties of 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline?

1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 460.39 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 140939982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).