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

C22H16Cl2N2O2 — CID 7182188

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

2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (PubChem CID 7182188) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• PubChem CID: 7182188
• Molecular Formula: C22H16Cl2N2O2
• Molecular Weight: 411.29 g/mol
• Exact Mass: 410.06
• IUPAC Name: 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21
• InChI: InChI=1S/C22H16Cl2N2O2/c23-14-7-5-13(6-8-14)18-12-19-16-3-1-2-4-21(16)28-22(26(19)25-18)17-11-15(24)9-10-20(17)27/h1-11,19,22,27H,12H2/t19-,22+/m1/s1
• InChIKey: SXCVFKLKDGHZRL-KNQAVFIVSA-N
• XLogP: 5.94
• 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	411.29
LogP ≤ 5	5.94
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-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The IUPAC name of 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (CID 7182188) is 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21.

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

The InChIKey is SXCVFKLKDGHZRL-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c23-14-7-5-13(6-8-14)18-12-19-16-3-1-2-4-21(16)28-22(26(19)25-18)17-11-15(24)9-10-20(17)27/h1-11,19,22,27H,12H2/t19-,22+/m1/s1.

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

2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol has a molecular weight of 411.29 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is sourced from PubChem (CID 7182188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).