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

C23H14Cl2N4O4 — CID 3769546

IUPAC5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14Cl2N4O4/c24-14-10-15(25)12-18(11-14)27-22(30)19-20(13-6-8-17(9-7-13)29(32)33)26-28(21(19)23(27)31)16-4-2-1-3-5-16/h1-12,19,21H
InChIKeySUFMMOGATWGVPE-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.68
Rot. Bonds4

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

5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 3769546) has the molecular formula C23H14Cl2N4O4 and a molecular weight of 481.30 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID3769546
Molecular FormulaC23H14Cl2N4O4
Molecular Weight481.30 g/mol
Exact Mass480.04
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14Cl2N4O4/c24-14-10-15(25)12-18(11-14)27-22(30)19-20(13-6-8-17(9-7-13)29(32)33)26-28(21(19)23(27)31)16-4-2-1-3-5-16/h1-12,19,21H
InChIKeySUFMMOGATWGVPE-UHFFFAOYSA-N
XLogP4.68
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98459329
(3aS,6aS)-5-(2-chlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98135081
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124553831
(3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98454414
(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98463112
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98154380
(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98166414
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98078181
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7173247
(3aS,6aS)-5-(3,4-dichlorophenyl)-3-(furan-2-yl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98213573

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 3769546) is 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1C2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is SUFMMOGATWGVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O4/c24-14-10-15(25)12-18(11-14)27-22(30)19-20(13-6-8-17(9-7-13)29(32)33)26-28(21(19)23(27)31)16-4-2-1-3-5-16/h1-12,19,21H.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 481.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 3769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).