(4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H28FN3O3 — CID 135888539

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

(4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135888539) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135888539
• Molecular Formula: C25H28FN3O3
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.21
• IUPAC Name: (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(CCCOC(C)C)C3=O)cc1C
• InChI: InChI=1S/C25H28FN3O3/c1-14(2)32-11-7-10-29-24(17-8-5-6-9-19(17)26)21-22(27-28-23(21)25(29)31)18-12-15(3)16(4)13-20(18)30/h5-6,8-9,12-14,24,30H,7,10-11H2,1-4H3,(H,27,28)/t24-/m1/s1
• InChIKey: VQVLRFRXEHYLAF-XMMPIXPASA-N
• XLogP: 4.90
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.90
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 (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135888539) is (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(CCCOC(C)C)C3=O)cc1C.

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

The InChIKey is VQVLRFRXEHYLAF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-14(2)32-11-7-10-29-24(17-8-5-6-9-19(17)26)21-22(27-28-23(21)25(29)31)18-12-15(3)16(4)13-20(18)30/h5-6,8-9,12-14,24,30H,7,10-11H2,1-4H3,(H,27,28)/t24-/m1/s1.

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

(4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 437.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135888539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).