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

C22H21ClFN3O3 — CID 135586781

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586781) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586781
• Molecular Formula: C22H21ClFN3O3
• Molecular Weight: 429.88 g/mol
• Exact Mass: 429.13
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccccc1F
• InChI: InChI=1S/C22H21ClFN3O3/c1-12-10-17(28)14(11-15(12)23)19-18-20(26-25-19)22(29)27(8-5-9-30-2)21(18)13-6-3-4-7-16(13)24/h3-4,6-7,10-11,21,28H,5,8-9H2,1-2H3,(H,25,26)
• InChIKey: HJNGAXDVULAZRW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.88
LogP ≤ 5	4.46
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 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586781) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccccc1F.

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

The InChIKey is HJNGAXDVULAZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-12-10-17(28)14(11-15(12)23)19-18-20(26-25-19)22(29)27(8-5-9-30-2)21(18)13-6-3-4-7-16(13)24/h3-4,6-7,10-11,21,28H,5,8-9H2,1-2H3,(H,25,26).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).