(4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H27N3O4 — CID 136902877

About (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136902877) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136902877
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
• InChI: InChI=1S/C24H27N3O4/c1-15(2)31-14-6-13-27-23(16-9-11-17(30-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m1/s1
• InChIKey: DOVZQAUWHRBNLM-HSZRJFAPSA-N
• XLogP: 4.15
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.15
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 (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136902877) is (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.

What is the InChIKey of (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is DOVZQAUWHRBNLM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)31-14-6-13-27-23(16-9-11-17(30-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m1/s1.

What are the key properties of (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136902877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).