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

C21H19N3O4 — CID 6976258

IUPAC(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(C)cc4)[C@H]3C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-12-4-6-15(7-5-12)24-19-17(18(22-24)13(2)25)20(26)23(21(19)27)14-8-10-16(28-3)11-9-14/h4-11,17,19H,1-3H3/t17-,19-/m1/s1
InChIKeyRTFARDUOAXZBTK-IEBWSBKVSA-N
MW377.40 g/mol
LogP2.33
Rot. Bonds4

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

(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 6976258) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID6976258
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(C)cc4)[C@H]3C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-12-4-6-15(7-5-12)24-19-17(18(22-24)13(2)25)20(26)23(21(19)27)14-8-10-16(28-3)11-9-14/h4-11,17,19H,1-3H3/t17-,19-/m1/s1
InChIKeyRTFARDUOAXZBTK-IEBWSBKVSA-N
XLogP2.33
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.33
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

(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98147105
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98157575
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
5-(4-methoxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753837
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1036819
ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367402

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 6976258) is (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(C)cc4)[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is RTFARDUOAXZBTK-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-4-6-15(7-5-12)24-19-17(18(22-24)13(2)25)20(26)23(21(19)27)14-8-10-16(28-3)11-9-14/h4-11,17,19H,1-3H3/t17-,19-/m1/s1.
What are the key properties of (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 377.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-acetyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 6976258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).