(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C26H21BrClN3O4 — CID 98356547

IUPAC(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21BrClN3O4/c1-2-35-20-12-10-19(11-13-20)30-25(33)21-22(15-6-8-18(28)9-7-15)29-31(23(21)26(30)34)24(32)16-4-3-5-17(27)14-16/h3-14,21-23,29H,2H2,1H3/t21-,22+,23+/m1/s1
InChIKeyJNQBTWDSOBSRFN-VJBWXMMDSA-N
MW554.83 g/mol
LogP4.76
Rot. Bonds5

About (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98356547) has the molecular formula C26H21BrClN3O4 and a molecular weight of 554.83 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98356547
Molecular FormulaC26H21BrClN3O4
Molecular Weight554.83 g/mol
Exact Mass553.04
IUPAC Name(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21BrClN3O4/c1-2-35-20-12-10-19(11-13-20)30-25(33)21-22(15-6-8-18(28)9-7-15)29-31(23(21)26(30)34)24(32)16-4-3-5-17(27)14-16/h3-14,21-23,29H,2H2,1H3/t21-,22+,23+/m1/s1
InChIKeyJNQBTWDSOBSRFN-VJBWXMMDSA-N
XLogP4.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[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

1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4596675
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98356563
1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4597842
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98169590
(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 99736400
(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 99736263
(3R,3aR,6aS)-1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98356694
(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98186222
(3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98186223
1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 15991977
(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 92654696
(3aS,6aS)-3-acetyl-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98157575

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98356547) is (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is JNQBTWDSOBSRFN-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H21BrClN3O4/c1-2-35-20-12-10-19(11-13-20)30-25(33)21-22(15-6-8-18(28)9-7-15)29-31(23(21)26(30)34)24(32)16-4-3-5-17(27)14-16/h3-14,21-23,29H,2H2,1H3/t21-,22+,23+/m1/s1.
What are the key properties of (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 554.83 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(3-bromobenzoyl)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98356547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).