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

C29H28N4O4 — CID 135586618

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586618) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586618
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
• InChI: InChI=1S/C29H28N4O4/c1-5-11-37-22-9-8-20(14-23(22)36-4)27-24-25(21-13-17(2)12-18(3)28(21)34)31-32-26(24)29(35)33(27)16-19-7-6-10-30-15-19/h5-10,12-15,27,34H,1,11,16H2,2-4H3,(H,31,32)
• InChIKey: NMQGNLFFKJIFGB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586618) is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-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-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC.

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

The InChIKey is NMQGNLFFKJIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-5-11-37-22-9-8-20(14-23(22)36-4)27-24-25(21-13-17(2)12-18(3)28(21)34)31-32-26(24)29(35)33(27)16-19-7-6-10-30-15-19/h5-10,12-15,27,34H,1,11,16H2,2-4H3,(H,31,32).

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 496.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).