(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C19H13Cl2N3O3 — CID 1036819

IUPAC(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C19H13Cl2N3O3/c1-10(25)16-15-17(24(22-16)12-8-6-11(20)7-9-12)19(27)23(18(15)26)14-5-3-2-4-13(14)21/h2-9,15,17H,1H3/t15-,17-/m1/s1
InChIKeyKAXLLGBUNXXNSL-NVXWUHKLSA-N
MW402.24 g/mol
LogP3.32
Rot. Bonds3

About (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 1036819) has the molecular formula C19H13Cl2N3O3 and a molecular weight of 402.24 g/mol. Its IUPAC name is (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID1036819
Molecular FormulaC19H13Cl2N3O3
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C19H13Cl2N3O3/c1-10(25)16-15-17(24(22-16)12-8-6-11(20)7-9-12)19(27)23(18(15)26)14-5-3-2-4-13(14)21/h2-9,15,17H,1H3/t15-,17-/m1/s1
InChIKeyKAXLLGBUNXXNSL-NVXWUHKLSA-N
XLogP3.32
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.32
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

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
(3aR,6aR)-3-acetyl-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6542722
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98157575
(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 27802262
3-acetyl-1-(4-bromophenyl)-5-(2-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4226314
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530356
4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
CID 2753869
methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51450484
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(4-methoxybenzoyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 7056257
methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 98176077

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 1036819) is (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12.
What is the InChIKey of (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is KAXLLGBUNXXNSL-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3/c1-10(25)16-15-17(24(22-16)12-8-6-11(20)7-9-12)19(27)23(18(15)26)14-5-3-2-4-13(14)21/h2-9,15,17H,1H3/t15-,17-/m1/s1.
What are the key properties of (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 402.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-acetyl-5-(2-chlorophenyl)-1-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 1036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).