4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione

C29H19BrN2O2 — CID 134811896

IUPAC4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione
SMILESO=C1c2ccccc2C(=O)C12N=NC(c1ccccc1)(c1ccccc1)C2c1ccc(Br)cc1
InChIInChI=1S/C29H19BrN2O2/c30-22-17-15-19(16-18-22)25-28(20-9-3-1-4-10-20,21-11-5-2-6-12-21)31-32-29(25)26(33)23-13-7-8-14-24(23)27(29)34/h1-18,25H
InChIKeyMJYFCMXEGVHDRH-UHFFFAOYSA-N
MW507.39 g/mol
LogP6.76
Rot. Bonds3

About 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione

4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione (PubChem CID 134811896) has the molecular formula C29H19BrN2O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione
PubChem CID134811896
Molecular FormulaC29H19BrN2O2
Molecular Weight507.39 g/mol
Exact Mass506.06
IUPAC Name4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione
SMILESO=C1c2ccccc2C(=O)C12N=NC(c1ccccc1)(c1ccccc1)C2c1ccc(Br)cc1
InChIInChI=1S/C29H19BrN2O2/c30-22-17-15-19(16-18-22)25-28(20-9-3-1-4-10-20,21-11-5-2-6-12-21)31-32-29(25)26(33)23-13-7-8-14-24(23)27(29)34/h1-18,25H
InChIKeyMJYFCMXEGVHDRH-UHFFFAOYSA-N
XLogP6.76
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 56.76
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 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione?
The IUPAC name of 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione (CID 134811896) is 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione.
What is the SMILES notation for 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione?
The canonical SMILES for 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione is O=C1c2ccccc2C(=O)C12N=NC(c1ccccc1)(c1ccccc1)C2c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione?
The InChIKey is MJYFCMXEGVHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrN2O2/c30-22-17-15-19(16-18-22)25-28(20-9-3-1-4-10-20,21-11-5-2-6-12-21)31-32-29(25)26(33)23-13-7-8-14-24(23)27(29)34/h1-18,25H.
What are the key properties of 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione?
4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione has a molecular weight of 507.39 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 134811896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).