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

C27H24BrN3O4 — CID 136783033

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

(4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783033) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136783033
• Molecular Formula: C27H24BrN3O4
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.10
• IUPAC Name: (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc([C@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C27H24BrN3O4/c1-14-9-18(20(32)10-15(14)2)23-22-24(30-29-23)27(34)31(13-16-7-5-4-6-8-16)25(22)17-11-19(28)26(33)21(12-17)35-3/h4-12,25,32-33H,13H2,1-3H3,(H,29,30)/t25-/m0/s1
• InChIKey: JXJZAYVNKKOLAW-VWLOTQADSA-N
• XLogP: 5.62
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783033) is (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc(Br)c1O.

What is the InChIKey of (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is JXJZAYVNKKOLAW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-14-9-18(20(32)10-15(14)2)23-22-24(30-29-23)27(34)31(13-16-7-5-4-6-8-16)25(22)17-11-19(28)26(33)21(12-17)35-3/h4-12,25,32-33H,13H2,1-3H3,(H,29,30)/t25-/m0/s1.

What are the key properties of (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 534.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).