5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O3 — CID 135586314

IUPAC5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-4-34-21-12-8-11-20(15-21)26-23-24(22-14-17(2)13-18(3)27(22)32)29-30-25(23)28(33)31(26)16-19-9-6-5-7-10-19/h5-15,26,32H,4,16H2,1-3H3,(H,29,30)
InChIKeyNRELOPXUMRONLI-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.54
Rot. Bonds6

About 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586314) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586314
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-4-34-21-12-8-11-20(15-21)26-23-24(22-14-17(2)13-18(3)27(22)32)29-30-25(23)28(33)31(26)16-19-9-6-5-7-10-19/h5-15,26,32H,4,16H2,1-3H3,(H,29,30)
InChIKeyNRELOPXUMRONLI-UHFFFAOYSA-N
XLogP5.54
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586458
3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586363
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4970102
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586456
5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586308
5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586323
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586412
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586461
5-benzyl-4-(4-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586284

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586314) is 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NRELOPXUMRONLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-4-34-21-12-8-11-20(15-21)26-23-24(22-14-17(2)13-18(3)27(22)32)29-30-25(23)28(33)31(26)16-19-9-6-5-7-10-19/h5-15,26,32H,4,16H2,1-3H3,(H,29,30).
What are the key properties of 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 453.54 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).