9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C21H16ClN3O3S — CID 4248922

About 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4248922) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 4248922
• Molecular Formula: C21H16ClN3O3S
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.06
• IUPAC Name: 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CC1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
• InChI: InChI=1S/C21H16ClN3O3S/c1-21(13-4-7-15(8-5-13)25(26)27)24-18(12-17(23-24)20-3-2-10-29-20)16-11-14(22)6-9-19(16)28-21/h2-11,18H,12H2,1H3
• InChIKey: YEKGZQDEYZKFOY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	5.73
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 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 4248922) is 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21.

What is the InChIKey of 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is YEKGZQDEYZKFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-21(13-4-7-15(8-5-13)25(26)27)24-18(12-17(23-24)20-3-2-10-29-20)16-11-14(22)6-9-19(16)28-21/h2-11,18H,12H2,1H3.

What are the key properties of 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 425.90 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4248922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).