(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H15Cl3N2O — CID 93233073

About (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 93233073) has the molecular formula C22H15Cl3N2O and a molecular weight of 429.73 g/mol. Its IUPAC name is (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 93233073
• Molecular Formula: C22H15Cl3N2O
• Molecular Weight: 429.73 g/mol
• Exact Mass: 428.02
• IUPAC Name: (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C22H15Cl3N2O/c23-15-8-5-13(6-9-15)19-12-20-16-3-1-2-4-21(16)28-22(27(20)26-19)14-7-10-17(24)18(25)11-14/h1-11,20,22H,12H2/t20-,22-/m0/s1
• InChIKey: NHYYOSCGYDQLFO-UNMCSNQZSA-N
• XLogP: 6.89
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.73
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 93233073) is (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is NHYYOSCGYDQLFO-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H15Cl3N2O/c23-15-8-5-13(6-9-15)19-12-20-16-3-1-2-4-21(16)28-22(27(20)26-19)14-7-10-17(24)18(25)11-14/h1-11,20,22H,12H2/t20-,22-/m0/s1.

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

(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 429.73 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 93233073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).