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

C27H25N3O4 — CID 135921941

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

(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135921941) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135921941
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1cccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C27H25N3O4/c1-4-10-33-19-8-5-7-18(14-19)26-23-24(22-17(3)12-16(2)13-21(22)31)28-29-25(23)27(32)30(26)15-20-9-6-11-34-20/h4-9,11-14,26,31H,1,10,15H2,2-3H3,(H,28,29)/t26-/m1/s1
• InChIKey: LAFIINHLRGFALW-AREMUKBSSA-N
• XLogP: 5.30
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.30
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 (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135921941) is (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1cccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1.

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

The InChIKey is LAFIINHLRGFALW-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-10-33-19-8-5-7-18(14-19)26-23-24(22-17(3)12-16(2)13-21(22)31)28-29-25(23)27(32)30(26)15-20-9-6-11-34-20/h4-9,11-14,26,31H,1,10,15H2,2-3H3,(H,28,29)/t26-/m1/s1.

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

(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135921941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).