(5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C29H23N3O3 — CID 25358174

About (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 25358174) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 25358174
• Molecular Formula: C29H23N3O3
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.17
• IUPAC Name: (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21
• InChI: InChI=1S/C29H23N3O3/c1-29(23-15-17-24(18-16-23)32(33)34)31-27(25-9-5-6-10-28(25)35-29)19-26(30-31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-18,27H,19H2,1H3/t27-,29-/m1/s1
• InChIKey: KJKUYBGNIYPVRF-XRKRLSELSA-N
• XLogP: 6.68
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	6.68
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,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 25358174) is (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN21.

What is the InChIKey of (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is KJKUYBGNIYPVRF-XRKRLSELSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-29(23-15-17-24(18-16-23)32(33)34)31-27(25-9-5-6-10-28(25)35-29)19-26(30-31)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-18,27H,19H2,1H3/t27-,29-/m1/s1.

What are the key properties of (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 461.52 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 25358174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).