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

C28H26N4O4 — CID 136783915

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

(4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783915) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136783915
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC
• InChI: InChI=1S/C28H26N4O4/c1-3-15-36-22-10-9-19(16-23(22)35-4-2)27-24-25(20-7-5-6-8-21(20)33)30-31-26(24)28(34)32(27)17-18-11-13-29-14-12-18/h3,5-14,16,27,33H,1,4,15,17H2,2H3,(H,30,31)/t27-/m0/s1
• InChIKey: GOLAQTYORYVUOT-MHZLTWQESA-N
• XLogP: 4.89
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.89
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 (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783915) is (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC.

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

The InChIKey is GOLAQTYORYVUOT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26N4O4/c1-3-15-36-22-10-9-19(16-23(22)35-4-2)27-24-25(20-7-5-6-8-21(20)33)30-31-26(24)28(34)32(27)17-18-11-13-29-14-12-18/h3,5-14,16,27,33H,1,4,15,17H2,2H3,(H,30,31)/t27-/m0/s1.

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

(4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 482.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).