(4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O4 — CID 135903544

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

(4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135903544) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135903544
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H31N3O4/c1-19-16-24(25(34)17-20(19)2)27-26-28(32-31-27)30(35)33(14-7-15-36-3)29(26)22-10-12-23(13-11-22)37-18-21-8-5-4-6-9-21/h4-6,8-13,16-17,29,34H,7,14-15,18H2,1-3H3,(H,31,32)/t29-/m0/s1
• InChIKey: AKGALRDWGWILSX-LJAQVGFWSA-N
• XLogP: 5.56
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135903544) is (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is AKGALRDWGWILSX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-19-16-24(25(34)17-20(19)2)27-26-28(32-31-27)30(35)33(14-7-15-36-3)29(26)22-10-12-23(13-11-22)37-18-21-8-5-4-6-9-21/h4-6,8-13,16-17,29,34H,7,14-15,18H2,1-3H3,(H,31,32)/t29-/m0/s1.

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

(4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 497.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135903544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).