(5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H27N3O5 — CID 124720419

About (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124720419) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 124720419
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC
• InChI: InChI=1S/C27H27N3O5/c1-16(2)17-5-7-18(8-6-17)27-29-23(21-14-20(30(31)32)10-12-24(21)35-27)15-22(28-29)19-9-11-25(33-3)26(13-19)34-4/h5-14,16,23,27H,15H2,1-4H3/t23-,27+/m1/s1
• InChIKey: KOFZBBMMJRCZTQ-KCWPFWIISA-N
• XLogP: 5.98
• TPSA: 86.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124720419) is (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1OC.

What is the InChIKey of (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is KOFZBBMMJRCZTQ-KCWPFWIISA-N. The full InChI is InChI=1S/C27H27N3O5/c1-16(2)17-5-7-18(8-6-17)27-29-23(21-14-20(30(31)32)10-12-24(21)35-27)15-22(28-29)19-9-11-25(33-3)26(13-19)34-4/h5-14,16,23,27H,15H2,1-4H3/t23-,27+/m1/s1.

What are the key properties of (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 473.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124720419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).