(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H21N3O4 — CID 40925320

About (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40925320) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40925320
• Molecular Formula: C25H21N3O4
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.15
• IUPAC Name: (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H21N3O4/c1-2-14-31-20-12-10-17(11-13-20)22-16-23-21-8-3-4-9-24(21)32-25(27(23)26-22)18-6-5-7-19(15-18)28(29)30/h2-13,15,23,25H,1,14,16H2/t23-,25-/m1/s1
• InChIKey: WOTSSRIGUXFNKR-ILBGXUMGSA-N
• XLogP: 5.40
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40925320) is (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is WOTSSRIGUXFNKR-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-2-14-31-20-12-10-17(11-13-20)22-16-23-21-8-3-4-9-24(21)32-25(27(23)26-22)18-6-5-7-19(15-18)28(29)30/h2-13,15,23,25H,1,14,16H2/t23-,25-/m1/s1.

What are the key properties of (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 427.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40925320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).