4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H28ClN3O3 — CID 43857212

About 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857212) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857212
• Molecular Formula: C29H28ClN3O3
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.18
• IUPAC Name: 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H28ClN3O3/c1-19-4-8-21(9-5-19)26-25-27(32-31-26)29(34)33(16-3-17-35-2)28(25)22-10-14-24(15-11-22)36-18-20-6-12-23(30)13-7-20/h4-15,28H,3,16-18H2,1-2H3,(H,31,32)
• InChIKey: HDXKFLFXLBKDRB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
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 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857212) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is HDXKFLFXLBKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-19-4-8-21(9-5-19)26-25-27(32-31-26)29(34)33(16-3-17-35-2)28(25)22-10-14-24(15-11-22)36-18-20-6-12-23(30)13-7-20/h4-15,28H,3,16-18H2,1-2H3,(H,31,32).

What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 502.01 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(3-methoxypropyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).