2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol

C23H19ClN2O2 — CID 11900949

About 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol

2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (PubChem CID 11900949) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• PubChem CID: 11900949
• Molecular Formula: C23H19ClN2O2
• Molecular Weight: 390.87 g/mol
• Exact Mass: 390.11
• IUPAC Name: 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• SMILES: Cc1ccc(C2=NN3[C@@H](c4cc(Cl)ccc4O)Oc4ccccc4[C@@H]3C2)cc1
• InChI: InChI=1S/C23H19ClN2O2/c1-14-6-8-15(9-7-14)19-13-20-17-4-2-3-5-22(17)28-23(26(20)25-19)18-12-16(24)10-11-21(18)27/h2-12,20,23,27H,13H2,1H3/t20-,23+/m0/s1
• InChIKey: ZCRGQXPTRRDJRR-NZQKXSOJSA-N
• XLogP: 5.60
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The IUPAC name of 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (CID 11900949) is 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The canonical SMILES for 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is Cc1ccc(C2=NN3[C@@H](c4cc(Cl)ccc4O)Oc4ccccc4[C@@H]3C2)cc1.

What is the InChIKey of 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The InChIKey is ZCRGQXPTRRDJRR-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-14-6-8-15(9-7-14)19-13-20-17-4-2-3-5-22(17)28-23(26(20)25-19)18-12-16(24)10-11-21(18)27/h2-12,20,23,27H,13H2,1H3/t20-,23+/m0/s1.

What are the key properties of 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol has a molecular weight of 390.87 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is sourced from PubChem (CID 11900949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).