3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H37N3O4 — CID 135786375

About 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786375) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786375
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCC(C)C)c(OC)c1
• InChI: InChI=1S/C29H37N3O4/c1-7-8-9-12-32-28(20-10-11-22(23(15-20)35-6)36-16-17(2)3)25-26(30-31-27(25)29(32)34)24-19(5)13-18(4)14-21(24)33/h10-11,13-15,17,28,33H,7-9,12,16H2,1-6H3,(H,30,31)
• InChIKey: PCJLMIZIXDTLPK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.18
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-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786375) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCC(C)C)c(OC)c1.

What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PCJLMIZIXDTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-7-8-9-12-32-28(20-10-11-22(23(15-20)35-6)36-16-17(2)3)25-26(30-31-27(25)29(32)34)24-19(5)13-18(4)14-21(24)33/h10-11,13-15,17,28,33H,7-9,12,16H2,1-6H3,(H,30,31).

What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 491.63 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).