3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H27ClFN3O2 — CID 43858132

About 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858132) has the molecular formula C29H27ClFN3O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858132
• Molecular Formula: C29H27ClFN3O2
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.18
• IUPAC Name: 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H27ClFN3O2/c1-2-3-4-17-36-24-15-9-21(10-16-24)28-25-26(20-7-11-22(30)12-8-20)32-33-27(25)29(35)34(28)18-19-5-13-23(31)14-6-19/h5-16,28H,2-4,17-18H2,1H3,(H,32,33)
• InChIKey: BJGLCVIHHVLPES-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858132) is 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is BJGLCVIHHVLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O2/c1-2-3-4-17-36-24-15-9-21(10-16-24)28-25-26(20-7-11-22(30)12-8-20)32-33-27(25)29(35)34(28)18-19-5-13-23(31)14-6-19/h5-16,28H,2-4,17-18H2,1H3,(H,32,33).

What are the key properties of 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 504.01 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).