5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C25H24BrN3O2 — CID 73217484

IUPAC5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4ccccc4)C32)cc1
InChIInChI=1S/C25H24BrN3O2/c1-2-31-20-14-8-16(9-15-20)22-21-23(28-27-22)25(30)29(19-12-10-18(26)11-13-19)24(21)17-6-4-3-5-7-17/h3-15,21-24,27-28H,2H2,1H3
InChIKeyFVQXOJIMPHBTEM-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.77
Rot. Bonds5

About 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 73217484) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID73217484
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4ccccc4)C32)cc1
InChIInChI=1S/C25H24BrN3O2/c1-2-31-20-14-8-16(9-15-20)22-21-23(28-27-22)25(30)29(19-12-10-18(26)11-13-19)24(21)17-6-4-3-5-7-17/h3-15,21-24,27-28H,2H2,1H3
InChIKeyFVQXOJIMPHBTEM-UHFFFAOYSA-N
XLogP4.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 73217484) is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4ccccc4)C32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is FVQXOJIMPHBTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c1-2-31-20-14-8-16(9-15-20)22-21-23(28-27-22)25(30)29(19-12-10-18(26)11-13-19)24(21)17-6-4-3-5-7-17/h3-15,21-24,27-28H,2H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 478.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 73217484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).