2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C25H23ClN2O5 — CID 136877963

About 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136877963) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• PubChem CID: 136877963
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• SMILES: COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc(OC)c1OC
• InChI: InChI=1S/C25H23ClN2O5/c1-30-22-10-14(11-23(31-2)24(22)32-3)25-28-19(16-6-4-5-7-21(16)33-25)13-18(27-28)17-12-15(26)8-9-20(17)29/h4-12,19,25,29H,13H2,1-3H3/t19-,25+/m1/s1
• InChIKey: PIYMBOLZGZXXRP-CLOONOSVSA-N
• XLogP: 5.31
• TPSA: 72.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 136877963) is 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc(OC)c1OC.

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

The InChIKey is PIYMBOLZGZXXRP-CLOONOSVSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-30-22-10-14(11-23(31-2)24(22)32-3)25-28-19(16-6-4-5-7-21(16)33-25)13-18(27-28)17-12-15(26)8-9-20(17)29/h4-12,19,25,29H,13H2,1-3H3/t19-,25+/m1/s1.

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

2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 466.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 136877963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).