4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione

C28H19N3O4S — CID 11812999

About 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione

4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione (PubChem CID 11812999) has the molecular formula C28H19N3O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
• PubChem CID: 11812999
• Molecular Formula: C28H19N3O4S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.11
• IUPAC Name: 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C2C(c3cccs3)=NN(c3ccc([N+](=O)[O-])cc3)C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C28H19N3O4S/c1-17-8-10-18(11-9-17)24-25(23-7-4-16-36-23)29-30(19-12-14-20(15-13-19)31(34)35)28(24)26(32)21-5-2-3-6-22(21)27(28)33/h2-16,24H,1H3
• InChIKey: GJIQTAMRZNACPE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione?

The IUPAC name of 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione (CID 11812999) is 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione.

What is the SMILES notation for 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione?

The canonical SMILES for 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione is Cc1ccc(C2C(c3cccs3)=NN(c3ccc([N+](=O)[O-])cc3)C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione?

The InChIKey is GJIQTAMRZNACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S/c1-17-8-10-18(11-9-17)24-25(23-7-4-16-36-23)29-30(19-12-14-20(15-13-19)31(34)35)28(24)26(32)21-5-2-3-6-22(21)27(28)33/h2-16,24H,1H3.

What are the key properties of 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione?

4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione has a molecular weight of 493.54 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 11812999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).