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

C26H22BrN3O5 — CID 99736263

IUPAC(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1
InChIInChI=1S/C26H22BrN3O5/c1-34-18-10-6-7-15(14-18)22-21-23(30(28-22)24(31)16-8-5-9-17(27)13-16)26(33)29(25(21)32)19-11-3-4-12-20(19)35-2/h3-14,21-23,28H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyIZTDELJNRZBKSB-RJGXRXQPSA-N
MW536.38 g/mol
LogP3.73
Rot. Bonds5

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

(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 99736263) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID99736263
Molecular FormulaC26H22BrN3O5
Molecular Weight536.38 g/mol
Exact Mass535.07
IUPAC Name(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1
InChIInChI=1S/C26H22BrN3O5/c1-34-18-10-6-7-15(14-18)22-21-23(30(28-22)24(31)16-8-5-9-17(27)13-16)26(33)29(25(21)32)19-11-3-4-12-20(19)35-2/h3-14,21-23,28H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyIZTDELJNRZBKSB-RJGXRXQPSA-N
XLogP3.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-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)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (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) is (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1cccc([C@@H]2NN(C(=O)c3cccc(Br)c3)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1.
What is the InChIKey of (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is IZTDELJNRZBKSB-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-34-18-10-6-7-15(14-18)22-21-23(30(28-22)24(31)16-8-5-9-17(27)13-16)26(33)29(25(21)32)19-11-3-4-12-20(19)35-2/h3-14,21-23,28H,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 536.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-(3-bromobenzoyl)-5-(2-methoxyphenyl)-3-(3-methoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 99736263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).