(5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H13Br2N3O3S — CID 98482701

About (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98482701) has the molecular formula C20H13Br2N3O3S and a molecular weight of 535.22 g/mol. Its IUPAC name is (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98482701
• Molecular Formula: C20H13Br2N3O3S
• Molecular Weight: 535.22 g/mol
• Exact Mass: 532.90
• IUPAC Name: (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4cccs4)=NN23)c1
• InChI: InChI=1S/C20H13Br2N3O3S/c21-12-8-14-17-10-16(18-5-2-6-29-18)23-24(17)20(28-19(14)15(22)9-12)11-3-1-4-13(7-11)25(26)27/h1-9,17,20H,10H2/t17-,20+/m0/s1
• InChIKey: RSJWNQIHNYGAIO-FXAWDEMLSA-N
• XLogP: 6.42
• TPSA: 67.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.22
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98482701) is (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4cccs4)=NN23)c1.

What is the InChIKey of (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is RSJWNQIHNYGAIO-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H13Br2N3O3S/c21-12-8-14-17-10-16(18-5-2-6-29-18)23-24(17)20(28-19(14)15(22)9-12)11-3-1-4-13(7-11)25(26)27/h1-9,17,20H,10H2/t17-,20+/m0/s1.

What are the key properties of (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 535.22 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98482701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).