1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C26H21BrClN3O5 — CID 4597837

IUPAC1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1cccc(C2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4Cl)C(=O)C23)c1OC
InChIInChI=1S/C26H21BrClN3O5/c1-35-19-12-6-9-16(23(19)36-2)21-20-22(31(29-21)24(32)14-7-5-8-15(27)13-14)26(34)30(25(20)33)18-11-4-3-10-17(18)28/h3-13,20-22,29H,1-2H3
InChIKeyKLTIBQPMMDFTBO-UHFFFAOYSA-N
MW570.83 g/mol
LogP4.38
Rot. Bonds5

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

1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 4597837) has the molecular formula C26H21BrClN3O5 and a molecular weight of 570.83 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID4597837
Molecular FormulaC26H21BrClN3O5
Molecular Weight570.83 g/mol
Exact Mass569.04
IUPAC Name1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1cccc(C2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4Cl)C(=O)C23)c1OC
InChIInChI=1S/C26H21BrClN3O5/c1-35-19-12-6-9-16(23(19)36-2)21-20-22(31(29-21)24(32)14-7-5-8-15(27)13-14)26(34)30(25(20)33)18-11-4-3-10-17(18)28/h3-13,20-22,29H,1-2H3
InChIKeyKLTIBQPMMDFTBO-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 4597837) is 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1cccc(C2NN(C(=O)c3cccc(Br)c3)C3C(=O)N(c4ccccc4Cl)C(=O)C23)c1OC.
What is the InChIKey of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is KLTIBQPMMDFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN3O5/c1-35-19-12-6-9-16(23(19)36-2)21-20-22(31(29-21)24(32)14-7-5-8-15(27)13-14)26(34)30(25(20)33)18-11-4-3-10-17(18)28/h3-13,20-22,29H,1-2H3.
What are the key properties of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-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 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2,3-dimethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 4597837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).