8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine

C26H27BF3N5O5 — CID 174222641

About 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine

8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine (PubChem CID 174222641) has the molecular formula C26H27BF3N5O5 and a molecular weight of 557.34 g/mol. Its IUPAC name is 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine
• PubChem CID: 174222641
• Molecular Formula: C26H27BF3N5O5
• Molecular Weight: 557.34 g/mol
• Exact Mass: 557.21
• IUPAC Name: 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine
• SMILES: COc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)c(NC(C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1ccnn12
• InChI: InChI=1S/C26H27BF3N5O5/c1-14(15-9-16(26(28,29)30)11-17(10-15)35(36)37)32-23-18-12-19(27-39-24(2,3)25(4,5)40-27)21(38-6)13-20(18)34-22(33-23)7-8-31-34/h7-14H,1-6H3,(H,32,33)
• InChIKey: ZOYDNUJQQOYZCP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.34
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The IUPAC name of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine (CID 174222641) is 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine.

What is the SMILES notation for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The canonical SMILES for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine is COc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)c(NC(C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)nc1ccnn12.

What is the InChIKey of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine?

The InChIKey is ZOYDNUJQQOYZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N5O5/c1-14(15-9-16(26(28,29)30)11-17(10-15)35(36)37)32-23-18-12-19(27-39-24(2,3)25(4,5)40-27)21(38-6)13-20(18)34-22(33-23)7-8-31-34/h7-14H,1-6H3,(H,32,33).

What are the key properties of 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine?

8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine has a molecular weight of 557.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 174222641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).