(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H19Cl3N2O2 — CID 51711377

About (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51711377) has the molecular formula C25H19Cl3N2O2 and a molecular weight of 485.80 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 51711377
• Molecular Formula: C25H19Cl3N2O2
• Molecular Weight: 485.80 g/mol
• Exact Mass: 484.05
• IUPAC Name: (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
• InChI: InChI=1S/C25H19Cl3N2O2/c1-2-11-31-19-9-5-16(6-10-19)25-30-23(20-12-18(27)13-21(28)24(20)32-25)14-22(29-30)15-3-7-17(26)8-4-15/h2-10,12-13,23,25H,1,11,14H2/t23-,25-/m0/s1
• InChIKey: HZRMDKUQWLAMGL-ZCYQVOJMSA-N
• XLogP: 7.45
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.80
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51711377) is (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1.

What is the InChIKey of (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is HZRMDKUQWLAMGL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H19Cl3N2O2/c1-2-11-31-19-9-5-16(6-10-19)25-30-23(20-12-18(27)13-21(28)24(20)32-25)14-22(29-30)15-3-7-17(26)8-4-15/h2-10,12-13,23,25H,1,11,14H2/t23-,25-/m0/s1.

What are the key properties of (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 485.80 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51711377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).