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

C19H15N3O3 — CID 6542722

IUPAC(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H15N3O3/c1-12(23)16-15-17(22(20-16)14-10-6-3-7-11-14)19(25)21(18(15)24)13-8-4-2-5-9-13/h2-11,15,17H,1H3/t15-,17+/m0/s1
InChIKeyNYIDLVHKPFMIAR-DOTOQJQBSA-N
MW333.35 g/mol
LogP2.01
Rot. Bonds3

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

(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 6542722) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID6542722
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H15N3O3/c1-12(23)16-15-17(22(20-16)14-10-6-3-7-11-14)19(25)21(18(15)24)13-8-4-2-5-9-13/h2-11,15,17H,1H3/t15-,17+/m0/s1
InChIKeyNYIDLVHKPFMIAR-DOTOQJQBSA-N
XLogP2.01
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.01
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

(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98147105
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6976258
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
CID 2753869
(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530354
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98157575
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4226314
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 27802262
(3aR,6aR)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530375
(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7173247
4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide
CID 163139802

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 6542722) is (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is NYIDLVHKPFMIAR-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12(23)16-15-17(22(20-16)14-10-6-3-7-11-14)19(25)21(18(15)24)13-8-4-2-5-9-13/h2-11,15,17H,1H3/t15-,17+/m0/s1.
What are the key properties of (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 333.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 6542722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).