(4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22FN3O3 — CID 136833896

About (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136833896) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136833896
• Molecular Formula: C22H22FN3O3
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.16
• IUPAC Name: (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c1-2-29-13-7-12-26-21(14-8-3-5-10-16(14)23)18-19(24-25-20(18)22(26)28)15-9-4-6-11-17(15)27/h3-6,8-11,21,27H,2,7,12-13H2,1H3,(H,24,25)/t21-/m0/s1
• InChIKey: GFTVSBQOFBIBBW-NRFANRHFSA-N
• XLogP: 3.89
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	3.89
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)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136833896) is (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccccc1F.

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

The InChIKey is GFTVSBQOFBIBBW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-29-13-7-12-26-21(14-8-3-5-10-16(14)23)18-19(24-25-20(18)22(26)28)15-9-4-6-11-17(15)27/h3-6,8-11,21,27H,2,7,12-13H2,1H3,(H,24,25)/t21-/m0/s1.

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

(4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 395.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136833896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).