3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H26N4O3 — CID 135785866

About 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785866) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785866
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C28H26N4O3/c1-4-12-35-21-9-7-20(8-10-21)27-24-25(23-18(3)13-17(2)14-22(23)33)30-31-26(24)28(34)32(27)16-19-6-5-11-29-15-19/h4-11,13-15,27,33H,1,12,16H2,2-3H3,(H,30,31)
• InChIKey: PLCYXYSATPZJCR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785866) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1.

What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PLCYXYSATPZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-4-12-35-21-9-7-20(8-10-21)27-24-25(23-18(3)13-17(2)14-22(23)33)30-31-26(24)28(34)32(27)16-19-6-5-11-29-15-19/h4-11,13-15,27,33H,1,12,16H2,2-3H3,(H,30,31).

What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 466.54 g/mol, XLogP of 5.10, 7 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-(4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).