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

C29H28ClN3O4 — CID 135586774

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586774) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586774
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H28ClN3O4/c1-18-15-24(34)22(16-23(18)30)26-25-27(32-31-26)29(35)33(13-6-14-36-2)28(25)20-9-11-21(12-10-20)37-17-19-7-4-3-5-8-19/h3-5,7-12,15-16,28,34H,6,13-14,17H2,1-2H3,(H,31,32)
• InChIKey: FIBGOBDJKLBJHI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586774) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is FIBGOBDJKLBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-18-15-24(34)22(16-23(18)30)26-25-27(32-31-26)29(35)33(13-6-14-36-2)28(25)20-9-11-21(12-10-20)37-17-19-7-4-3-5-8-19/h3-5,7-12,15-16,28,34H,6,13-14,17H2,1-2H3,(H,31,32).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 518.01 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).