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

C26H26BrN3O4 — CID 73218263

IUPAC5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1cc(C2C3C(NNC3c3ccc(OC)cc3)C(=O)N2c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C26H26BrN3O4/c1-3-34-21-14-16(6-13-20(21)31)25-22-23(15-4-11-19(33-2)12-5-15)28-29-24(22)26(32)30(25)18-9-7-17(27)8-10-18/h4-14,22-25,28-29,31H,3H2,1-2H3
InChIKeyCLOGUKDMVOKDGF-UHFFFAOYSA-N
MW524.42 g/mol
LogP4.48
Rot. Bonds6

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

5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 73218263) has the molecular formula C26H26BrN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID73218263
Molecular FormulaC26H26BrN3O4
Molecular Weight524.42 g/mol
Exact Mass523.11
IUPAC Name5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1cc(C2C3C(NNC3c3ccc(OC)cc3)C(=O)N2c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C26H26BrN3O4/c1-3-34-21-14-16(6-13-20(21)31)25-22-23(15-4-11-19(33-2)12-5-15)28-29-24(22)26(32)30(25)18-9-7-17(27)8-10-18/h4-14,22-25,28-29,31H,3H2,1-2H3
InChIKeyCLOGUKDMVOKDGF-UHFFFAOYSA-N
XLogP4.48
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one with MolForge

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Related Compounds

5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(3-hydroxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 78235759
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 73217484
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
4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 74824330
4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 91896469
2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 21227503
(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 71098030
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716149
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716096
5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 78213579
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 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) is 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCOc1cc(C2C3C(NNC3c3ccc(OC)cc3)C(=O)N2c2ccc(Br)cc2)ccc1O.
What is the InChIKey of 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is CLOGUKDMVOKDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4/c1-3-34-21-14-16(6-13-20(21)31)25-22-23(15-4-11-19(33-2)12-5-15)28-29-24(22)26(32)30(25)18-9-7-17(27)8-10-18/h4-14,22-25,28-29,31H,3H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 524.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 73218263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).