(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C24H18N4O5 — CID 98154380

IUPAC(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C24H18N4O5/c1-33-19-10-6-5-9-18(19)26-23(29)20-21(15-11-13-17(14-12-15)28(31)32)25-27(22(20)24(26)30)16-7-3-2-4-8-16/h2-14,20,22H,1H3/t20-,22+/m1/s1
InChIKeyDLMALLWDACOCFI-IRLDBZIGSA-N
MW442.43 g/mol
LogP3.39
Rot. Bonds5

About (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98154380) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98154380
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC Name(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C24H18N4O5/c1-33-19-10-6-5-9-18(19)26-23(29)20-21(15-11-13-17(14-12-15)28(31)32)25-27(22(20)24(26)30)16-7-3-2-4-8-16/h2-14,20,22H,1H3/t20-,22+/m1/s1
InChIKeyDLMALLWDACOCFI-IRLDBZIGSA-N
XLogP3.39
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(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-chlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98135081
5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 3769546
(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-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98454414
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1421284
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615
(3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98078181
1-(2-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135064921
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124553831

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98154380) is (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccccc1N1C(=O)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is DLMALLWDACOCFI-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H18N4O5/c1-33-19-10-6-5-9-18(19)26-23(29)20-21(15-11-13-17(14-12-15)28(31)32)25-27(22(20)24(26)30)16-7-3-2-4-8-16/h2-14,20,22H,1H3/t20-,22+/m1/s1.
What are the key properties of (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 442.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98154380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).