(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione

C26H18Br2N2O3 — CID 139202159

IUPAC(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione
SMILESO=C1CCN2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C26H18Br2N2O3/c27-17-9-5-15(6-10-17)22-26(24(32)19-3-1-2-4-20(19)25(26)33)23(16-7-11-18(28)12-8-16)30-21(31)13-14-29(22)30/h1-12,22-23H,13-14H2/t22-,23+/m1/s1
InChIKeyPFQKKYVINXJMQM-PKTZIBPZSA-N
MW566.25 g/mol
LogP5.52
Rot. Bonds2

About (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione

(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione (PubChem CID 139202159) has the molecular formula C26H18Br2N2O3 and a molecular weight of 566.25 g/mol. Its IUPAC name is (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione.

Molecular Properties

Compound Name(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione
PubChem CID139202159
Molecular FormulaC26H18Br2N2O3
Molecular Weight566.25 g/mol
Exact Mass563.97
IUPAC Name(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione
SMILESO=C1CCN2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C26H18Br2N2O3/c27-17-9-5-15(6-10-17)22-26(24(32)19-3-1-2-4-20(19)25(26)33)23(16-7-11-18(28)12-8-16)30-21(31)13-14-29(22)30/h1-12,22-23H,13-14H2/t22-,23+/m1/s1
InChIKeyPFQKKYVINXJMQM-PKTZIBPZSA-N
XLogP5.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.25
LogP ≤ 55.52
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 (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione?
The IUPAC name of (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione (CID 139202159) is (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione.
What is the SMILES notation for (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione?
The canonical SMILES for (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione is O=C1CCN2[C@H](c3ccc(Br)cc3)C3(C(=O)c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N12.
What is the InChIKey of (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione?
The InChIKey is PFQKKYVINXJMQM-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H18Br2N2O3/c27-17-9-5-15(6-10-17)22-26(24(32)19-3-1-2-4-20(19)25(26)33)23(16-7-11-18(28)12-8-16)30-21(31)13-14-29(22)30/h1-12,22-23H,13-14H2/t22-,23+/m1/s1.
What are the key properties of (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione?
(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione has a molecular weight of 566.25 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione is sourced from PubChem (CID 139202159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).