(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C21H18ClN3O4 — CID 98157575

IUPAC(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(Cl)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H18ClN3O4/c1-3-29-16-10-8-14(9-11-16)24-20(27)17-18(12(2)26)23-25(19(17)21(24)28)15-6-4-13(22)5-7-15/h4-11,17,19H,3H2,1-2H3/t17-,19+/m1/s1
InChIKeyXPFUFHULHQBIPD-MJGOQNOKSA-N
MW411.85 g/mol
LogP3.06
Rot. Bonds5

About (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98157575) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98157575
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(Cl)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H18ClN3O4/c1-3-29-16-10-8-14(9-11-16)24-20(27)17-18(12(2)26)23-25(19(17)21(24)28)15-6-4-13(22)5-7-15/h4-11,17,19H,3H2,1-2H3/t17-,19+/m1/s1
InChIKeyXPFUFHULHQBIPD-MJGOQNOKSA-N
XLogP3.06
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
(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
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
ethyl (3aS,6aR)-5-(3-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27845583
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
(3aR,6aS)-3-acetyl-5-(4-bromophenyl)-1-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98147105
ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7586465
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl (3aS,6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099771
4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
CID 2753869

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98157575) is (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3C(C(C)=O)=NN(c4ccc(Cl)cc4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is XPFUFHULHQBIPD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-3-29-16-10-8-14(9-11-16)24-20(27)17-18(12(2)26)23-25(19(17)21(24)28)15-6-4-13(22)5-7-15/h4-11,17,19H,3H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 411.85 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98157575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).