(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H25N3O3 — CID 135950905

About (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135950905) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135950905
• Molecular Formula: C23H25N3O3
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.19
• IUPAC Name: (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C23H25N3O3/c1-14-5-8-16(9-6-14)22-19-20(17-13-15(2)7-10-18(17)27)24-25-21(19)23(28)26(22)11-4-12-29-3/h5-10,13,22,27H,4,11-12H2,1-3H3,(H,24,25)/t22-/m1/s1
• InChIKey: UWJFYTGSERXEHU-JOCHJYFZSA-N
• XLogP: 3.98
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135950905) is (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(C)cc1.

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

The InChIKey is UWJFYTGSERXEHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-14-5-8-16(9-6-14)22-19-20(17-13-15(2)7-10-18(17)27)24-25-21(19)23(28)26(22)11-4-12-29-3/h5-10,13,22,27H,4,11-12H2,1-3H3,(H,24,25)/t22-/m1/s1.

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

(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 391.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135950905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).