5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione

C33H28N2O2 — CID 155672315

IUPAC5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione
SMILESCC(C)c1ccc(C2N(c3ccccc3)N=C(Cc3ccccc3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H28N2O2/c1-22(2)24-17-19-25(20-18-24)30-33(31(36)27-15-9-10-16-28(27)32(33)37)29(21-23-11-5-3-6-12-23)34-35(30)26-13-7-4-8-14-26/h3-20,22,30H,21H2,1-2H3
InChIKeyXTHZURCYOBLMRE-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.04
Rot. Bonds5

About 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione

5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione (PubChem CID 155672315) has the molecular formula C33H28N2O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione
PubChem CID155672315
Molecular FormulaC33H28N2O2
Molecular Weight484.60 g/mol
Exact Mass484.22
IUPAC Name5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione
SMILESCC(C)c1ccc(C2N(c3ccccc3)N=C(Cc3ccccc3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H28N2O2/c1-22(2)24-17-19-25(20-18-24)30-33(31(36)27-15-9-10-16-28(27)32(33)37)29(21-23-11-5-3-6-12-23)34-35(30)26-13-7-4-8-14-26/h3-20,22,30H,21H2,1-2H3
InChIKeyXTHZURCYOBLMRE-UHFFFAOYSA-N
XLogP7.04
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione?
The IUPAC name of 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione (CID 155672315) is 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione.
What is the SMILES notation for 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione?
The canonical SMILES for 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione is CC(C)c1ccc(C2N(c3ccccc3)N=C(Cc3ccccc3)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione?
The InChIKey is XTHZURCYOBLMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2/c1-22(2)24-17-19-25(20-18-24)30-33(31(36)27-15-9-10-16-28(27)32(33)37)29(21-23-11-5-3-6-12-23)34-35(30)26-13-7-4-8-14-26/h3-20,22,30H,21H2,1-2H3.
What are the key properties of 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione?
5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione has a molecular weight of 484.60 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-phenyl-3-(4-propan-2-ylphenyl)spiro[3H-pyrazole-4,2'-indene]-1',3'-dione is sourced from PubChem (CID 155672315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).