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

C31H26N2O3 — CID 41070637

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

[4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate (PubChem CID 41070637) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
• PubChem CID: 41070637
• Molecular Formula: C31H26N2O3
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.19
• IUPAC Name: [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc(C)cc5)=NN43)cc2)cc1
• InChI: InChI=1S/C31H26N2O3/c1-20-7-11-22(12-8-20)27-19-28-26-5-3-4-6-29(26)36-30(33(28)32-27)23-15-17-25(18-16-23)35-31(34)24-13-9-21(2)10-14-24/h3-18,28,30H,19H2,1-2H3/t28-,30-/m1/s1
• InChIKey: ZHCWKUBSAVXAFK-PQHLKRTFSA-N
• XLogP: 6.76
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate (CID 41070637) is [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([C@H]3Oc4ccccc4[C@H]4CC(c5ccc(C)cc5)=NN43)cc2)cc1.

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

The InChIKey is ZHCWKUBSAVXAFK-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-20-7-11-22(12-8-20)27-19-28-26-5-3-4-6-29(26)36-30(33(28)32-27)23-15-17-25(18-16-23)35-31(34)24-13-9-21(2)10-14-24/h3-18,28,30H,19H2,1-2H3/t28-,30-/m1/s1.

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

[4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate has a molecular weight of 474.56 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 41070637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).