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

C27H24BrN3O3 — CID 99736400

IUPAC(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C27H24BrN3O3/c1-3-17-10-12-18(13-11-17)23-22-24(31(29-23)25(32)19-7-5-8-20(28)15-19)27(34)30(26(22)33)21-9-4-6-16(2)14-21/h4-15,22-24,29H,3H2,1-2H3/t22-,23-,24+/m0/s1
InChIKeyQSULRBWXLINHHW-KMDXXIMOSA-N
MW518.41 g/mol
LogP4.58
Rot. Bonds4

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

(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 99736400) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID99736400
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC Name(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C27H24BrN3O3/c1-3-17-10-12-18(13-11-17)23-22-24(31(29-23)25(32)19-7-5-8-20(28)15-19)27(34)30(26(22)33)21-9-4-6-16(2)14-21/h4-15,22-24,29H,3H2,1-2H3/t22-,23-,24+/m0/s1
InChIKeyQSULRBWXLINHHW-KMDXXIMOSA-N
XLogP4.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-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,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (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) is (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCc1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is QSULRBWXLINHHW-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H24BrN3O3/c1-3-17-10-12-18(13-11-17)23-22-24(31(29-23)25(32)19-7-5-8-20(28)15-19)27(34)30(26(22)33)21-9-4-6-16(2)14-21/h4-15,22-24,29H,3H2,1-2H3/t22-,23-,24+/m0/s1.
What are the key properties of (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 518.41 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(3-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 99736400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).