4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H20BrN3O — CID 73441441

IUPAC4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)cc(-n2nc(-c3ccccc3)c3c2C(=O)NC3c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrN3O/c1-15-12-16(2)14-20(13-15)29-24-21(23(28-29)17-6-4-3-5-7-17)22(27-25(24)30)18-8-10-19(26)11-9-18/h3-14,22H,1-2H3,(H,27,30)
InChIKeyKOBUVIUINICXAE-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.75
Rot. Bonds3

About 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 73441441) has the molecular formula C25H20BrN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID73441441
Molecular FormulaC25H20BrN3O
Molecular Weight458.36 g/mol
Exact Mass457.08
IUPAC Name4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)cc(-n2nc(-c3ccccc3)c3c2C(=O)NC3c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrN3O/c1-15-12-16(2)14-20(13-15)29-24-21(23(28-29)17-6-4-3-5-7-17)22(27-25(24)30)18-8-10-19(26)11-9-18/h3-14,22H,1-2H3,(H,27,30)
InChIKeyKOBUVIUINICXAE-UHFFFAOYSA-N
XLogP5.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 73441441) is 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)cc(-n2nc(-c3ccccc3)c3c2C(=O)NC3c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KOBUVIUINICXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O/c1-15-12-16(2)14-20(13-15)29-24-21(23(28-29)17-6-4-3-5-7-17)22(27-25(24)30)18-8-10-19(26)11-9-18/h3-14,22H,1-2H3,(H,27,30).
What are the key properties of 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 458.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-(3,5-dimethylphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 73441441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).