2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol

C23H18Cl2N2O2 — CID 92844970

About 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol

2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol (PubChem CID 92844970) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 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]-4,6-dichlorophenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
• PubChem CID: 92844970
• Molecular Formula: C23H18Cl2N2O2
• Molecular Weight: 425.32 g/mol
• Exact Mass: 424.07
• IUPAC Name: 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
• SMILES: Cc1ccc(C2=NN3[C@@H](c4cc(Cl)cc(Cl)c4O)Oc4ccccc4[C@@H]3C2)cc1
• InChI: InChI=1S/C23H18Cl2N2O2/c1-13-6-8-14(9-7-13)19-12-20-16-4-2-3-5-21(16)29-23(27(20)26-19)17-10-15(24)11-18(25)22(17)28/h2-11,20,23,28H,12H2,1H3/t20-,23+/m0/s1
• InChIKey: VSJKSWIFEPBVIV-NZQKXSOJSA-N
• XLogP: 6.25
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.32
LogP ≤ 5	6.25
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]-4,6-dichlorophenol?

The IUPAC name of 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol (CID 92844970) is 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol.

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]-4,6-dichlorophenol?

The canonical SMILES for 2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol is Cc1ccc(C2=NN3[C@@H](c4cc(Cl)cc(Cl)c4O)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]-4,6-dichlorophenol?

The InChIKey is VSJKSWIFEPBVIV-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c1-13-6-8-14(9-7-13)19-12-20-16-4-2-3-5-21(16)29-23(27(20)26-19)17-10-15(24)11-18(25)22(17)28/h2-11,20,23,28H,12H2,1H3/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]-4,6-dichlorophenol?

2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol has a molecular weight of 425.32 g/mol, XLogP of 6.25, 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]-4,6-dichlorophenol is sourced from PubChem (CID 92844970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).