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

C24H16BrClFN3O3 — CID 15991977

IUPAC1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccccc3F)NN(C(=O)c3cccc(Br)c3)C2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C24H16BrClFN3O3/c25-14-7-5-6-13(12-14)22(31)30-21-19(20(28-30)15-8-1-3-10-17(15)27)23(32)29(24(21)33)18-11-4-2-9-16(18)26/h1-12,19-21,28H
InChIKeyAXAXRNDBDQAWDN-UHFFFAOYSA-N
MW528.77 g/mol
LogP4.50
Rot. Bonds3

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

1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 15991977) has the molecular formula C24H16BrClFN3O3 and a molecular weight of 528.77 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID15991977
Molecular FormulaC24H16BrClFN3O3
Molecular Weight528.77 g/mol
Exact Mass527.00
IUPAC Name1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1C2C(c3ccccc3F)NN(C(=O)c3cccc(Br)c3)C2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C24H16BrClFN3O3/c25-14-7-5-6-13(12-14)22(31)30-21-19(20(28-30)15-8-1-3-10-17(15)27)23(32)29(24(21)33)18-11-4-2-9-16(18)26/h1-12,19-21,28H
InChIKeyAXAXRNDBDQAWDN-UHFFFAOYSA-N
XLogP4.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 15991977) is 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-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-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1C2C(c3ccccc3F)NN(C(=O)c3cccc(Br)c3)C2C(=O)N1c1ccccc1Cl.
What is the InChIKey of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is AXAXRNDBDQAWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClFN3O3/c25-14-7-5-6-13(12-14)22(31)30-21-19(20(28-30)15-8-1-3-10-17(15)27)23(32)29(24(21)33)18-11-4-2-9-16(18)26/h1-12,19-21,28H.
What are the key properties of 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 528.77 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 15991977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).