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

C25H24BrN3O3 — CID 78235759

IUPAC5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4cccc(O)c4)C32)cc1
InChIInChI=1S/C25H24BrN3O3/c1-2-32-20-12-6-15(7-13-20)22-21-23(28-27-22)25(31)29(18-10-8-17(26)9-11-18)24(21)16-4-3-5-19(30)14-16/h3-14,21-24,27-28,30H,2H2,1H3
InChIKeyWHEZXCIUUPTDPB-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.48
Rot. Bonds5

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

5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 78235759) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID78235759
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4cccc(O)c4)C32)cc1
InChIInChI=1S/C25H24BrN3O3/c1-2-32-20-12-6-15(7-13-20)22-21-23(28-27-22)25(31)29(18-10-8-17(26)9-11-18)24(21)16-4-3-5-19(30)14-16/h3-14,21-24,27-28,30H,2H2,1H3
InChIKeyWHEZXCIUUPTDPB-UHFFFAOYSA-N
XLogP4.48
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 73217484
5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 73218263
4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 74824330
3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 75655740
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 74827399
5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 78213579
5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 53447831
2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850623
(3S,4S)-3-amino-1-(4-ethoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124504187
(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1489782
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504213

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 78235759) is 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCOc1ccc(C2NNC3C(=O)N(c4ccc(Br)cc4)C(c4cccc(O)c4)C32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WHEZXCIUUPTDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-2-32-20-12-6-15(7-13-20)22-21-23(28-27-22)25(31)29(18-10-8-17(26)9-11-18)24(21)16-4-3-5-19(30)14-16/h3-14,21-24,27-28,30H,2H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 494.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 78235759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).