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

C30H31N3O4 — CID 135586318

IUPAC5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C30H31N3O4/c1-5-36-23-13-12-21(16-24(23)37-6-2)28-25-26(22-15-18(3)14-19(4)29(22)34)31-32-27(25)30(35)33(28)17-20-10-8-7-9-11-20/h7-16,28,34H,5-6,17H2,1-4H3,(H,31,32)
InChIKeyKKXHITJOJSZZLM-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.94
Rot. Bonds8

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

5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586318) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586318
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C30H31N3O4/c1-5-36-23-13-12-21(16-24(23)37-6-2)28-25-26(22-15-18(3)14-19(4)29(22)34)31-32-27(25)30(35)33(28)17-20-10-8-7-9-11-20/h7-16,28,34H,5-6,17H2,1-4H3,(H,31,32)
InChIKeyKKXHITJOJSZZLM-UHFFFAOYSA-N
XLogP5.94
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586323
4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586371
5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586314
5-benzyl-4-(4-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586284
5-benzyl-4-(4-ethoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785682
5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586308
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587091
4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586272
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586496
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-ethoxy-4-propoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586545

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586318) is 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC.
What is the InChIKey of 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KKXHITJOJSZZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-5-36-23-13-12-21(16-24(23)37-6-2)28-25-26(22-15-18(3)14-19(4)29(22)34)31-32-27(25)30(35)33(28)17-20-10-8-7-9-11-20/h7-16,28,34H,5-6,17H2,1-4H3,(H,31,32).
What are the key properties of 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 497.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).