(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C25H17Cl2N3O4 — CID 7056257

IUPAC(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(C(=O)C2=NN(c3ccccc3)[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H17Cl2N3O4/c1-34-17-10-7-14(8-11-17)23(31)21-20-22(30(28-21)16-5-3-2-4-6-16)25(33)29(24(20)32)19-13-15(26)9-12-18(19)27/h2-13,20,22H,1H3/t20-,22+/m0/s1
InChIKeyBAEKZKFUOAAURM-RBBKRZOGSA-N
MW494.33 g/mol
LogP4.62
Rot. Bonds5

About (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 7056257) has the molecular formula C25H17Cl2N3O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID7056257
Molecular FormulaC25H17Cl2N3O4
Molecular Weight494.33 g/mol
Exact Mass493.06
IUPAC Name(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(C(=O)C2=NN(c3ccccc3)[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H17Cl2N3O4/c1-34-17-10-7-14(8-11-17)23(31)21-20-22(30(28-21)16-5-3-2-4-6-16)25(33)29(24(20)32)19-13-15(26)9-12-18(19)27/h2-13,20,22H,1H3/t20-,22+/m0/s1
InChIKeyBAEKZKFUOAAURM-RBBKRZOGSA-N
XLogP4.62
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
CID 2753869
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
(3aS,6aR)-3-benzoyl-5-(2,5-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056092
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
(3aR,6aR)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530375
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6976258

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 7056257) is (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccc(C(=O)C2=NN(c3ccccc3)[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@@H]23)cc1.
What is the InChIKey of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is BAEKZKFUOAAURM-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H17Cl2N3O4/c1-34-17-10-7-14(8-11-17)23(31)21-20-22(30(28-21)16-5-3-2-4-6-16)25(33)29(24(20)32)19-13-15(26)9-12-18(19)27/h2-13,20,22H,1H3/t20-,22+/m0/s1.
What are the key properties of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 494.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 7056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).