(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C20H16BrN3O3 — CID 98147105

IUPAC(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C20H16BrN3O3/c1-11-3-7-15(8-4-11)24-18-16(17(22-24)12(2)25)19(26)23(20(18)27)14-9-5-13(21)6-10-14/h3-10,16,18H,1-2H3/t16-,18-/m0/s1
InChIKeyUOXCUMIRKOOANI-WMZOPIPTSA-N
MW426.27 g/mol
LogP3.08
Rot. Bonds3

About (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98147105) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98147105
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C20H16BrN3O3/c1-11-3-7-15(8-4-11)24-18-16(17(22-24)12(2)25)19(26)23(20(18)27)14-9-5-13(21)6-10-14/h3-10,16,18H,1-2H3/t16-,18-/m0/s1
InChIKeyUOXCUMIRKOOANI-WMZOPIPTSA-N
XLogP3.08
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6976258
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530354
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4226314
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98157575
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98147105) is (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is UOXCUMIRKOOANI-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c1-11-3-7-15(8-4-11)24-18-16(17(22-24)12(2)25)19(26)23(20(18)27)14-9-5-13(21)6-10-14/h3-10,16,18H,1-2H3/t16-,18-/m0/s1.
What are the key properties of (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 426.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98147105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).