(5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H17BrClN3O3 — CID 98510998

About (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98510998) has the molecular formula C26H17BrClN3O3 and a molecular weight of 534.80 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98510998
• Molecular Formula: C26H17BrClN3O3
• Molecular Weight: 534.80 g/mol
• Exact Mass: 533.01
• IUPAC Name: (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)ccc1Cl
• InChI: InChI=1S/C26H17BrClN3O3/c27-19-8-10-25-20(13-19)23-14-22(17-6-5-15-3-1-2-4-16(15)11-17)29-30(23)26(34-25)18-7-9-21(28)24(12-18)31(32)33/h1-13,23,26H,14H2/t23-,26+/m0/s1
• InChIKey: WDUVWKUENFIAEY-JYFHCDHNSA-N
• XLogP: 7.41
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98510998) is (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)ccc1Cl.

What is the InChIKey of (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is WDUVWKUENFIAEY-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H17BrClN3O3/c27-19-8-10-25-20(13-19)23-14-22(17-6-5-15-3-1-2-4-16(15)11-17)29-30(23)26(34-25)18-7-9-21(28)24(12-18)31(32)33/h1-13,23,26H,14H2/t23-,26+/m0/s1.

What are the key properties of (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 534.80 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).