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

C27H25N3O3 — CID 135586308

IUPAC5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-16-13-17(2)26(31)21(14-16)23-22-24(29-28-23)27(32)30(15-18-7-5-4-6-8-18)25(22)19-9-11-20(33-3)12-10-19/h4-14,25,31H,15H2,1-3H3,(H,28,29)
InChIKeyAMNRYWJJWXDTBJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.15
Rot. Bonds5

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

5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586308) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586308
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-16-13-17(2)26(31)21(14-16)23-22-24(29-28-23)27(32)30(15-18-7-5-4-6-8-18)25(22)19-9-11-20(33-3)12-10-19/h4-14,25,31H,15H2,1-3H3,(H,28,29)
InChIKeyAMNRYWJJWXDTBJ-UHFFFAOYSA-N
XLogP5.15
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-(4-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586284
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586260
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-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318
(4R)-4-(4-ethylphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2032971
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
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386
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-(4-hexoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586373
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586381
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586323

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586308) is 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AMNRYWJJWXDTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-16-13-17(2)26(31)21(14-16)23-22-24(29-28-23)27(32)30(15-18-7-5-4-6-8-18)25(22)19-9-11-20(33-3)12-10-19/h4-14,25,31H,15H2,1-3H3,(H,28,29).
What are the key properties of 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 439.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).