(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

C26H21BrClN3O5 — CID 98356694

IUPAC(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
SMILESCOc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c(OC)c1
InChIInChI=1S/C26H21BrClN3O5/c1-35-16-10-11-17(20(13-16)36-2)22-21-23(31(29-22)24(32)14-6-5-7-15(27)12-14)26(34)30(25(21)33)19-9-4-3-8-18(19)28/h3-13,21-23,29H,1-2H3/t21-,22+,23+/m1/s1
InChIKeyDYDLZWXGMRVCPC-VJBWXMMDSA-N
MW570.83 g/mol
LogP4.38
Rot. Bonds5

About (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

(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 (PubChem CID 98356694) has the molecular formula C26H21BrClN3O5 and a molecular weight of 570.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98356694
Molecular FormulaC26H21BrClN3O5
Molecular Weight570.83 g/mol
Exact Mass569.04
IUPAC Name(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
SMILESCOc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c(OC)c1
InChIInChI=1S/C26H21BrClN3O5/c1-35-16-10-11-17(20(13-16)36-2)22-21-23(31(29-22)24(32)14-6-5-7-15(27)12-14)26(34)30(25(21)33)19-9-4-3-8-18(19)28/h3-13,21-23,29H,1-2H3/t21-,22+,23+/m1/s1
InChIKeyDYDLZWXGMRVCPC-VJBWXMMDSA-N
XLogP4.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.83
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is DYDLZWXGMRVCPC-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H21BrClN3O5/c1-35-16-10-11-17(20(13-16)36-2)22-21-23(31(29-22)24(32)14-6-5-7-15(27)12-14)26(34)30(25(21)33)19-9-4-3-8-18(19)28/h3-13,21-23,29H,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98356694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).