(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C23H14BrCl2N3O2 — CID 124553831

IUPAC(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14BrCl2N3O2/c24-14-8-6-13(7-9-14)20-19-21(29(27-20)17-4-2-1-3-5-17)23(31)28(22(19)30)18-11-15(25)10-16(26)12-18/h1-12,19,21H/t19-,21+/m0/s1
InChIKeyPALSURITBFORCW-PZJWPPBQSA-N
MW515.19 g/mol
LogP5.54
Rot. Bonds3

About (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 124553831) has the molecular formula C23H14BrCl2N3O2 and a molecular weight of 515.19 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID124553831
Molecular FormulaC23H14BrCl2N3O2
Molecular Weight515.19 g/mol
Exact Mass512.96
IUPAC Name(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14BrCl2N3O2/c24-14-8-6-13(7-9-14)20-19-21(29(27-20)17-4-2-1-3-5-17)23(31)28(22(19)30)18-11-15(25)10-16(26)12-18/h1-12,19,21H/t19-,21+/m0/s1
InChIKeyPALSURITBFORCW-PZJWPPBQSA-N
XLogP5.54
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.19
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 124553831) is (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is PALSURITBFORCW-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H14BrCl2N3O2/c24-14-8-6-13(7-9-14)20-19-21(29(27-20)17-4-2-1-3-5-17)23(31)28(22(19)30)18-11-15(25)10-16(26)12-18/h1-12,19,21H/t19-,21+/m0/s1.
What are the key properties of (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 515.19 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 124553831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).